N-phenylcarbamimidothioic acid

• ChemBase ID: 105453
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: SC(=N)Nc1ccccc1
• Canonical SMILES: SC(=N)Nc1ccccc1
• InChI: InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
• InChIKey: FULZLIGZKMKICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylcarbamimidothioic acid
• IUPAC Traditional name: N-phenylcarbamimidothioic acid
• Synonyms: 1-Phenyl-2-thiourea; PHENYLTHIOCARBAMIDE

Database IDs

• CAS Number: 103-85-5
• EC Number: 203-151-2
• PubChem SID: 162092509
• PubChem CID: 676454

CALCULATED PROPERTIES

• Acid pKa: 1.6109753
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.852032
• LogD (pH = 7.4): 2.8520865
• Log P: 2.852086
• Molar Refractivity: 56.6613 cm^3
• Polarizability: 17.11805 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154°C
• Density: 1.30 g/ml

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: YU1400000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: I
• Australian Hazchem: 2XE
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02190262

Purity: 98%