(phenylamino)thiourea

• ChemBase ID: 53488
• Molecular Formular: C7H9N3S
• Molecular Mass: 167.23146
• Monoisotopic Mass: 167.0517183
• SMILES: C(=S)(NNc1ccccc1)N
• Canonical SMILES: NC(=S)NNc1ccccc1
• InChI: InChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)
• InChIKey: JDXKTOBMLZLCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylamino)thiourea
• IUPAC Traditional name: phenylaminothiourea
• Synonyms: 2-Phenylhydrazinecarbothioamide; 2-phenyl-1-hydrazinecarbothioamide; 1-Phenylthiosemicarbazide; 1-苯基氨基硫脲

Database IDs

• CAS Number: 645-48-7
• EC Number: 211-444-1
• MDL Number: MFCD00042739
• Beilstein Number: 743312
• PubChem SID: 24887418; 162058251
• PubChem CID: 2781094

CALCULATED PROPERTIES

• Acid pKa: 13.975264
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.6282388
• LogD (pH = 7.4): 1.6282389
• Log P: 1.6282388
• Molar Refractivity: 50.8141 cm^3
• Polarizability: 19.023651 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~200 °C (dec.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: VT3850000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥99.0%; ≥99.0% (NT)
• Quality: for spectrophotometric det. of Co
• Linear Formula: NH2CSNHNHC6H5