[4-(carbamothioylamino)phenyl]thiourea

• ChemBase ID: 52538
• Molecular Formular: C8H10N4S2
• Molecular Mass: 226.3218
• Monoisotopic Mass: 226.03468834
• SMILES: c1(ccc(cc1)NC(=S)N)NC(=S)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1)NC(=S)N
• InChI: InChI=1S/C8H10N4S2/c9-7(13)11-5-1-2-6(4-3-5)12-8(10)14/h1-4H,(H3,9,11,13)(H3,10,12,14)
• InChIKey: AMNPXXIGUOKIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(carbamothioylamino)phenyl]thiourea
• IUPAC Traditional name: 4-(carbamothioylamino)phenylthiourea
• Synonyms: 1,4-Phenylenebis(2-thiourea); N,N''-1,4-Phenylenebis(thiourea); N,N"-1,4-亚苯基双(硫脲)

Database IDs

• CAS Number: 1519-70-6
• MDL Number: MFCD00022169
• Beilstein Number: 2114854
• PubChem SID: 162057301
• PubChem CID: 684351

CALCULATED PROPERTIES

• Acid pKa: 9.271789
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 1.5612448
• LogD (pH = 7.4): 1.5557963
• Log P: 1.5613147
• Molar Refractivity: 69.1192 cm^3
• Polarizability: 25.424908 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222°C; 220°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: YU1292010
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F-P308+P313-P330-P501A

Product Information

• Purity: 98+%