3-methyl-1-(2-methylprop-2-en-1-yl)thiourea

• ChemBase ID: 138313
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: CC(=C)CNC(=S)NC
• Canonical SMILES: CNC(=S)NCC(=C)C
• InChI: InChI=1S/C6H12N2S/c1-5(2)4-8-6(9)7-3/h1,4H2,2-3H3,(H2,7,8,9)
• InChIKey: UUXUIXBWRPPCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-methylprop-2-en-1-yl)thiourea
• IUPAC Traditional name: 3-methyl-1-(2-methylprop-2-en-1-yl)thiourea
• Synonyms: N-Methyl-N′-(2-methyl-2-propen-1-yl)thiourea; N-Methallyl-N′-methylthiourea; N-甲基-N′-(2-甲基-2-丙烯-1-基)硫脲; 1-甲代烯丙基-3-甲基-2-硫脲

Database IDs

• CAS Number: 21018-38-2
• EC Number: 244-150-7
• MDL Number: MFCD00012209
• Beilstein Number: 2349725
• PubChem SID: 24883191; 162232569
• PubChem CID: 2724026

CALCULATED PROPERTIES

• Acid pKa: 13.49064
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.94799876
• LogD (pH = 7.4): 0.9479984
• Log P: 0.94799894
• Molar Refractivity: 44.3716 cm^3
• Polarizability: 17.266346 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: H2C=C(CH3)CH2NHCSNHCH3