2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propanethioamide

• ChemBase ID: 236496
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)C(C(=S)N)C
• Canonical SMILES: NC(=S)C(n1cnc2c1cc(C)c(c2)C)C
• InChI: InChI=1S/C12H15N3S/c1-7-4-10-11(5-8(7)2)15(6-14-10)9(3)12(13)16/h4-6,9H,1-3H3,(H2,13,16)
• InChIKey: XEJNPKJANPPDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propanethioamide
• IUPAC Traditional name: 2-(5,6-dimethyl-1,3-benzodiazol-1-yl)propanethioamide
• Synonyms: 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propanethioamide

Database IDs

• MDL Number: MFCD16077852
• PubChem SID: 164292406
• PubChem CID: 61690701

CALCULATED PROPERTIES

• Acid pKa: 11.38105
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0659678
• LogD (pH = 7.4): 2.616898
• Log P: 2.6396973
• Molar Refractivity: 70.3392 cm^3
• Polarizability: 28.32692 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.071

Product Information

• Purity: 95%