N-[(dimethylamino)methylidene]benzenecarbothioamide

• ChemBase ID: 78898
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: N(=C\N(C)C)/C(=S)c1ccccc1
• Canonical SMILES: CN(/C=N/C(=S)c1ccccc1)C
• InChI: InChI=1S/C10H12N2S/c1-12(2)8-11-10(13)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: YGFQVWXZMGZRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethylamino)methylidene]benzenecarbothioamide
• IUPAC Traditional name: N-[(dimethylamino)methylidene]benzenecarbothioamide
• Synonyms: N1-[(dimethylamino)methylidene]benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD00116675
• PubChem SID: 162043661
• PubChem CID: 2774411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8098398
• LogD (pH = 7.4): 1.8109612
• Log P: 1.8109757
• Molar Refractivity: 60.2512 cm^3
• Polarizability: 23.030117 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true