1,3-bis(phenylamino)thiourea

• ChemBase ID: 107339
• Molecular Formular: C13H14N4S
• Molecular Mass: 258.34206
• Monoisotopic Mass: 258.09391747
• SMILES: S=C(NNc1ccccc1)NNc1ccccc1
• Canonical SMILES: S=C(NNc1ccccc1)NNc1ccccc1
• InChI: InChI=1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)
• InChIKey: BNSNUHPJRKTRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(phenylamino)thiourea
• IUPAC Traditional name: 1,3-bis(phenylamino)thiourea
• Synonyms: DIPHENYLTHIOCARBAZIDE, REAGENT GRADE

Database IDs

• CAS Number: 622-03-7
• EC Number: 210-717-2
• PubChem SID: 162094590
• PubChem CID: 3032337

CALCULATED PROPERTIES

• Acid pKa: 13.110487
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 3.7304418
• LogD (pH = 7.4): 3.730441
• Log P: 3.7304418
• Molar Refractivity: 80.4947 cm^3
• Polarizability: 29.774046 Å^3
• Polar Surface Area: 48.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FF2800000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Grade: REAGENT

DETAILS

MP Biomedicals - 05203370

MP Biomedicals Rare Chemical collection