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Showing NP-Card for Cyanamide (NP0002835)

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Record Information
Version1.0
Created at2020-11-23 19:41:38 UTC
Updated at2021-08-19 23:59:27 UTC
NP-MRD IDNP0002835
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanamide
Provided ByBMRBBMRB logo
DescriptionCyanamide, also known as carbodiimide or amidocyanogen, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Cyanamide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 2005 (PMID: 15991038). Based on a literature review a significant number of articles have been published on Cyanamide (PMID: 17984079) (PMID: 17989515) (PMID: 24429000) (PMID: 24709147).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002835 (Cyanamide)


     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
   -2.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
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3D MOL for NP0002835 (Cyanamide)

NP0002835
     RDKit          3D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.9901   -0.0055    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   -0.0021   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -0.0068   -0.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.7304   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -0.7160    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
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3D SDF for NP0002835 (Cyanamide)


     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
   -2.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
> <DATABASE_ID>
NP0002835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC#N

> <INCHI_IDENTIFIER>
InChI=1S/CH2N2/c2-1-3/h2H2

> <INCHI_KEY>
XZMCDFZZKTWFGF-UHFFFAOYSA-N

> <FORMULA>
CH2N2

> <MOLECULAR_WEIGHT>
42.04

> <EXACT_MASS>
42.021798074

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.67574369418521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aminoformonitrile

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.6449423693333334

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.868942949009032

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
10.8777

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0002835 (Cyanamide)

NP0002835
     RDKit          3D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.9901   -0.0055    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   -0.0021   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -0.0068   -0.0546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.7304   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -0.7160    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
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PDB for NP0002835 (Cyanamide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       3.080   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.160   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for NP0002835 (Cyanamide)

COMPND    NP0002835
HETATM    1  N1  UNL     1       1.990  -0.006   0.018  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.827  -0.002  -0.024  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.573  -0.007  -0.055  1.00  0.00           N  
HETATM    4  H1  UNL     1      -1.087   0.730  -0.611  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.158  -0.716   0.455  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    5
END
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SMILES for NP0002835 (Cyanamide)

NC#N
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INCHI for NP0002835 (Cyanamide)

InChI=1S/CH2N2/c2-1-3/h2H2
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View in JSmol
Synonyms
ValueSource
AmidocyanogenChEBI
CarbamonitrileChEBI
CarbodiimideChEBI
CyanoamineChEBI
H2N-C#NChEBI
NH2CNChEBI
Calcium carbimideHMDB
Cyanamide, calcium (1:1) saltHMDB
Cyanamide, citrated calciumHMDB
Ipsen brand OF calcium carbimideHMDB
TemposilHMDB
CarbimideHMDB
ColmeHMDB
Cyanamide, calcium (2:1) saltHMDB
AbstemHMDB
Calcium cyanamideHMDB
Carbimide, calciumHMDB
Cyanamide, calciumHMDB
Calcium cyanamide, citratedHMDB
Calcium salt cyanamideHMDB
Citrated calcium cyanamideHMDB
Cyanamide, calcium saltHMDB
Chemical FormulaCH2N2
Average Mass42.0400 Da
Monoisotopic Mass42.02180 Da
IUPAC Nameaminoformonitrile
Traditional Namecyanamide
CAS Registry NumberNot Available
SMILES
NC#N
InChI Identifier
InChI=1S/CH2N2/c2-1-3/h2H2
InChI KeyXZMCDFZZKTWFGF-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point44.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point258.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility500000 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP-0.820The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP-0.86ALOGPS
logP-0.64ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)10.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.81 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.88 m³·mol⁻¹ChemAxon
Polarizability3.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0250603
DrugBank IDDB02679
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9480
KEGG Compound IDC01566
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyanamide
METLIN IDNot Available
PubChem Compound9864
PDB IDNot Available
ChEBI ID16698
Good Scents IDrw1232101
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Ballarin E, Ibanez L, Hernandez JA, Force L, Laporte JR: Cyanamide-induced aplastic anemia. Eur J Clin Pharmacol. 2005 Jul;61(5-6):467-9. doi: 10.1007/s00228-005-0954-1. Epub 2005 Jul 1. [PubMed:15991038 ]
  3. Tambour S, Closon C, Tirelli E, Quertemont E: Effects of cyanamide and acetaldehyde accumulation on the locomotor stimulant and sedative effects of ethanol in mice. Behav Pharmacol. 2007 Dec;18(8):777-84. doi: 10.1097/FBP.0b013e3282f158ca. [PubMed:17989515 ]
  4. Bai Y, Li Q, Zheng G, Guan W, Wang Q, Ma D: [Determination of cyanamide in workplace air by high-performance liquid chromatography]. Zhonghua Lao Dong Wei Sheng Zhi Ye Bing Za Zhi. 2014 Jan;32(1):72-4. [PubMed:24429000 ]
  5. Soltys D, Rudzinska-Langwald A, Kurek W, Szajko K, Sliwinska E, Bogatek R, Gniazdowska A: Phytotoxic cyanamide affects maize (Zea mays) root growth and root tip function: from structure to gene expression. J Plant Physiol. 2014 May 1;171(8):565-75. doi: 10.1016/j.jplph.2014.01.004. Epub 2014 Mar 20. [PubMed:24709147 ]