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

• ChemBase ID: 52030
• Molecular Formular: C8H16N2S
• Molecular Mass: 172.29104
• Monoisotopic Mass: 172.10341952
• SMILES: N(C(=S)N(CC)CC)CC=C
• Canonical SMILES: CCN(C(=S)NCC=C)CC
• InChI: InChI=1S/C8H16N2S/c1-4-7-9-8(11)10(5-2)6-3/h4H,1,5-7H2,2-3H3,(H,9,11)
• InChIKey: QADMBPYDNAHONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl-3-(prop-2-en-1-yl)thiourea; 3,3-diethyl-1-(prop-2-en-1-yl)thiourea
• IUPAC Traditional name: 1,1-diethyl-3-(prop-2-en-1-yl)thiourea; 3,3-diethyl-1-(prop-2-en-1-yl)thiourea
• Synonyms: N,N-DIETHYL ALLYLTHIOUREA; 1-Allyl-3,3-diethyl-2-thiourea

Database IDs

• CAS Number: 21645-26-1
• MDL Number: MFCD00048529
• PubChem SID: 162056793
• PubChem CID: 1810520

CALCULATED PROPERTIES

• Acid pKa: 14.166498
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.6419263
• LogD (pH = 7.4): 1.6419263
• Log P: 1.6419296
• Molar Refractivity: 54.4835 cm^3
• Polarizability: 20.95974 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05202934

MP Biomedicals Rare Chemical collection