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

• ChemBase ID: 61363
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1c2c(n(c1)CCC(=S)N)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2c(cc1C)ncn2CCC(=S)N
• InChI: InChI=1S/C12H15N3S/c1-8-5-10-11(6-9(8)2)15(7-14-10)4-3-12(13)16/h5-7H,3-4H2,1-2H3,(H2,13,16)
• InChIKey: WSUXYRZPTWFQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09880356
• PubChem SID: 162027104
• PubChem CID: 17010600

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.797619
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6996789
• LogD (pH = 7.4): 2.2815661
• Log P: 2.307946
• Molar Refractivity: 70.5447 cm^3
• Polarizability: 28.324377 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.092

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%