N-(carbamothioylmethyl)-N-methylbenzamide

• ChemBase ID: 264869
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: C(=O)(N(CC(=S)N)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1)CC(=S)N
• InChI: InChI=1S/C10H12N2OS/c1-12(7-9(11)14)10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,11,14)
• InChIKey: NCIMCDTUBDGXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylmethyl)-N-methylbenzamide
• IUPAC Traditional name: N-(carbamothioylmethyl)-N-methylbenzamide
• Synonyms: N-(carbamothioylmethyl)-N-methylbenzamide

Database IDs

• MDL Number: MFCD16111738
• PubChem SID: 164320779
• PubChem CID: 15053469

CALCULATED PROPERTIES

• Acid pKa: 11.896832
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8319746
• LogD (pH = 7.4): 0.8319869
• Log P: 0.8321485
• Molar Refractivity: 60.8275 cm^3
• Polarizability: 23.254595 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.394

Product Information

• Purity: 95%