Np mrd loader

Record Information
Version2.0
Created at2024-09-11 01:54:16 UTC
Updated at2024-09-11 01:54:16 UTC
NP-MRD IDNP0335502
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(1-Methylethyl)-4-propylthiazole
Description2-(1-Methylethyl)-4-propylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. 2-(1-Methylethyl)-4-propylthiazole is a strong basic compound (based on its pKa). Outside of the human body, 2-(1-Methylethyl)-4-propylthiazole has been detected, but not quantified in, nuts. This could make 2-(1-methylethyl)-4-propylthiazole a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
2-(1-Methylethyl)-4-propylthiazole, 9ciHMDB
Chemical FormulaC9H15NS
Average Mass169.2870 Da
Monoisotopic Mass169.09252 Da
IUPAC Name2-(propan-2-yl)-4-propyl-1,3-thiazole
Traditional Name2-isopropyl-4-propyl-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CCCC1=CSC(=N1)C(C)C
InChI Identifier
InChI=1S/C9H15NS/c1-4-5-8-6-11-9(10-8)7(2)3/h6-7H,4-5H2,1-3H3
InChI KeyRQVTUZSNNLPWLJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
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 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.84ALOGPS
logP3.28ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)3.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.73 m³·mol⁻¹ChemAxon
Polarizability20.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040108
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019795
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54281113
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available