4-methylimidazolidine-2-thione

• ChemBase ID: 81424
• Molecular Formular: C4H8N2S
• Molecular Mass: 116.18472
• Monoisotopic Mass: 116.04081927
• SMILES: N1C(=S)NCC1C
• Canonical SMILES: CC1CNC(=S)N1
• InChI: InChI=1S/C4H8N2S/c1-3-2-5-4(7)6-3/h3H,2H2,1H3,(H2,5,6,7)
• InChIKey: NGZJXCFNBVJLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylimidazolidine-2-thione
• IUPAC Traditional name: 4-methylimidazolidine-2-thione
• Synonyms: 4-Methyl-2-imidazolidinethione; Propylene thiourea; 4-Methylimidazolidine-2-thione; 4-甲基-2-咪唑啉硫酮; 丙烯硫脲

Database IDs

• CAS Number: 2122-19-2
• MDL Number: MFCD00121569
• PubChem SID: 162068543
• PubChem CID: 2777312

CALCULATED PROPERTIES

• Acid pKa: 13.440616
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.21843773
• LogD (pH = 7.4): 0.21843734
• Log P: 0.21843794
• Molar Refractivity: 33.3767 cm^3
• Polarizability: 13.077419 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NJ0400000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-22-52/53
• Safety Statements: 36/37-46-61
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H361-H412
• GHS Precautionary statements: P273-P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: TECH
• Grade: PESTANAL®, analytical standard
• Description: for 13/2003 and 14/2003 EC
• Empirical Formula (Hill Notation): C4H8N2S

DETAILS

Sigma Aldrich - 32949

Legal Information
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