1,3-bis(prop-2-en-1-yl)thiourea

• ChemBase ID: 112475
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: C=CCNC(=S)NCC=C
• Canonical SMILES: C=CCNC(=S)NCC=C
• InChI: InChI=1S/C7H12N2S/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10)
• InChIKey: DZZWKUMHMSNBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(prop-2-en-1-yl)thiourea
• IUPAC Traditional name: 1,3-bis(prop-2-en-1-yl)thiourea
• Synonyms: N,N'-DIALLYTHIOUREA; N,N'-Diallylthiourea; N,N'-二烯丙基硫脲

Database IDs

• CAS Number: 6601-20-3
• MDL Number: MFCD00014945
• Beilstein Number: 1754800
• PubChem SID: 162097493
• PubChem CID: 3034186

CALCULATED PROPERTIES

• Acid pKa: 14.157886
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.4358875
• LogD (pH = 7.4): 1.4358875
• Log P: 1.4358875
• Molar Refractivity: 49.2523 cm^3
• Polarizability: 18.879053 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 05224245

MP Biomedicals Rare Chemical collection