({[4-(2-methylpropyl)phenyl]methylidene}amino)thiourea

• ChemBase ID: 74629
• Molecular Formular: C12H17N3S
• Molecular Mass: 235.34848
• Monoisotopic Mass: 235.11431856
• SMILES: N(=C\c1ccc(cc1)CC(C)C)/NC(=S)N
• Canonical SMILES: CC(Cc1ccc(cc1)/C=N/NC(=S)N)C
• InChI: InChI=1S/C12H17N3S/c1-9(2)7-10-3-5-11(6-4-10)8-14-15-12(13)16/h3-6,8-9H,7H2,1-2H3,(H3,13,15,16)
• InChIKey: SGHWUUOQYKMTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[4-(2-methylpropyl)phenyl]methylidene}amino)thiourea
• IUPAC Traditional name: {[4-(2-methylpropyl)phenyl]methylidene}aminothiourea
• Synonyms: amino({1-aza-2-[4-(2-methylpropyl)phenyl]vinyl}amino)methane-1-thione

Database IDs

• MDL Number: MFCD00955336
• PubChem SID: 162039548
• PubChem CID: 9580395

CALCULATED PROPERTIES

• Acid pKa: 11.709437
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3531477
• LogD (pH = 7.4): 3.3548362
• Log P: 3.3548622
• Molar Refractivity: 73.0244 cm^3
• Polarizability: 27.752237 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true