(Z)-{[(methylsulfanyl)methanethioyl]amino}(1-phenylethylidene)amine

• ChemBase ID: 256624
• Molecular Formular: C10H12N2S2
• Molecular Mass: 224.34568
• Monoisotopic Mass: 224.04419039
• SMILES: C(=S)(N/N=C(\c1ccccc1)/C)SC
• Canonical SMILES: CSC(=S)N/N=C(\c1ccccc1)/C
• InChI: InChI=1S/C10H12N2S2/c1-8(11-12-10(13)14-2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,12,13)/b11-8-
• InChIKey: DAMFAIOELYWARL-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-{[(methylsulfanyl)methanethioyl]amino}(1-phenylethylidene)amine
• IUPAC Traditional name: (Z)-{[(methylsulfanyl)methanethioyl]amino}(1-phenylethylidene)amine
• Synonyms: methyl 2-(1-phenylethylidene)hydrazinecarbodithioate

Database IDs

• MDL Number: MFCD00225974
• PubChem SID: 164312534
• PubChem CID: 5391211

CALCULATED PROPERTIES

• Acid pKa: 13.006503
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2174788
• LogD (pH = 7.4): 3.2178895
• Log P: 3.2178957
• Molar Refractivity: 67.294 cm^3
• Polarizability: 26.107193 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.436

Product Information

• Purity: 95%