1-ethyl-3-(prop-2-en-1-yl)thiourea

• ChemBase ID: 108938
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: CCNC(=S)NCC=C
• Canonical SMILES: CCNC(=S)NCC=C
• InChI: InChI=1S/C6H12N2S/c1-3-5-8-6(9)7-4-2/h3H,1,4-5H2,2H3,(H2,7,8,9)
• InChIKey: MMNIUSWSBKDYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(prop-2-en-1-yl)thiourea
• IUPAC Traditional name: 1-ethyl-3-(prop-2-en-1-yl)thiourea
• Synonyms: N'-ALLYL-N-ETHYLTHIOUREA

Database IDs

• CAS Number: 32900-09-7
• PubChem SID: 162094778
• PubChem CID: 3034598

CALCULATED PROPERTIES

• Acid pKa: 12.293183
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.0614427
• LogD (pH = 7.4): 1.0614372
• Log P: 1.0614456
• Molar Refractivity: 44.8382 cm^3
• Polarizability: 17.266415 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209298

MP Biomedicals Rare Chemical collection