N-methylbenzenecarbothioamide

• ChemBase ID: 263590
• Molecular Formular: C8H9NS
• Molecular Mass: 151.22876
• Monoisotopic Mass: 151.04557029
• SMILES: C(=S)(c1ccccc1)NC
• Canonical SMILES: CNC(=S)c1ccccc1
• InChI: InChI=1S/C8H9NS/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
• InChIKey: VXQROEXTWNTASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylbenzenecarbothioamide
• IUPAC Traditional name: N-methylbenzenecarbothioamide
• Synonyms: N-methylbenzenecarbothioamide

Database IDs

• MDL Number: MFCD00465157
• PubChem SID: 164319500
• PubChem CID: 3034652

CALCULATED PROPERTIES

• Acid pKa: 13.018956
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9374317
• LogD (pH = 7.4): 1.9374309
• Log P: 1.9374318
• Molar Refractivity: 48.024 cm^3
• Polarizability: 18.422152 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%