(propan-2-yl)thiourea

• ChemBase ID: 294988
• Molecular Formular: C4H10N2S
• Molecular Mass: 118.2006
• Monoisotopic Mass: 118.05646933
• SMILES: CC(C)NC(=S)N
• Canonical SMILES: CC(NC(=S)N)C
• InChI: InChI=1S/C4H10N2S/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)
• InChIKey: POXAIQSXNOEQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)thiourea
• IUPAC Traditional name: urea, 1-isopropyl-2-thio-
• Synonyms: N-Isopropylthiourea; N-异丙基硫脲

Database IDs

• CAS Number: 1719-76-2
• MDL Number: MFCD00041375
• Beilstein Number: 1743052
• PubChem SID: 180680519
• PubChem CID: 1711921

CALCULATED PROPERTIES

• Acid pKa: 14.703446
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.5230948
• LogD (pH = 7.4): 0.5230948
• Log P: 0.5230948
• Molar Refractivity: 35.1976 cm^3
• Polarizability: 13.810399 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170°C

Safety Information

• RTECS: YT6125000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F-P308+P313-P330-P501A

Product Information

• Purity: 97%