(3-cyanophenyl)thiourea

• ChemBase ID: 52085
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: N(C(=S)N)c1cc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)NC(=S)N
• InChI: InChI=1S/C8H7N3S/c9-5-6-2-1-3-7(4-6)11-8(10)12/h1-4H,(H3,10,11,12)
• InChIKey: VNRXRPBDGKIBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyanophenyl)thiourea
• IUPAC Traditional name: 3-cyanophenylthiourea
• Synonyms: 1-(3-Cyanophenyl)-2-thiourea

Database IDs

• CAS Number: 41835-08-9
• MDL Number: MFCD00060439
• PubChem SID: 162056848
• PubChem CID: 2757972

CALCULATED PROPERTIES

• Acid pKa: 9.379001
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6233217
• LogD (pH = 7.4): 1.619069
• Log P: 1.6233764
• Molar Refractivity: 53.3102 cm^3
• Polarizability: 19.706217 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-163°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false