[3-(carbamothioylamino)phenyl]thiourea

• ChemBase ID: 52194
• Molecular Formular: C8H10N4S2
• Molecular Mass: 226.3218
• Monoisotopic Mass: 226.03468834
• SMILES: c1(cc(ccc1)NC(=S)N)NC(=S)N
• Canonical SMILES: NC(=S)Nc1cccc(c1)NC(=S)N
• InChI: InChI=1S/C8H10N4S2/c9-7(13)11-5-2-1-3-6(4-5)12-8(10)14/h1-4H,(H3,9,11,13)(H3,10,12,14)
• InChIKey: PZMVHTFOYWAHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(carbamothioylamino)phenyl]thiourea
• IUPAC Traditional name: 3-(carbamothioylamino)phenylthiourea
• Synonyms: 1,3-Phenylene-bis(2-thiourea)

Database IDs

• CAS Number: 2591-01-7
• MDL Number: MFCD00060445
• PubChem SID: 162056957
• PubChem CID: 2760373

CALCULATED PROPERTIES

• Acid pKa: 9.172285
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 1.5612264
• LogD (pH = 7.4): 1.5543826
• Log P: 1.5613147
• Molar Refractivity: 69.1192 cm^3
• Polarizability: 25.425344 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false