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

• ChemBase ID: 112144
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: C=CCNC(=S)N(CC=C)CC=C
• Canonical SMILES: C=CCNC(=S)N(CC=C)CC=C
• InChI: InChI=1S/C10H16N2S/c1-4-7-11-10(13)12(8-5-2)9-6-3/h4-6H,1-3,7-9H2,(H,11,13)
• InChIKey: ZHEVXOJWYZGAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-tris(prop-2-en-1-yl)thiourea
• IUPAC Traditional name: 1,3,3-tris(prop-2-en-1-yl)thiourea
• Synonyms: TRIALLYL THIOUREA

Database IDs

• CAS Number: 24507-13-9
• PubChem SID: 162098137
• PubChem CID: 3038280

CALCULATED PROPERTIES

• Acid pKa: 14.013673
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3908088
• LogD (pH = 7.4): 2.3908088
• Log P: 2.3908134
• Molar Refractivity: 63.3117 cm^3
• Polarizability: 24.188076 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222719

MP Biomedicals Rare Chemical collection