1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 138832
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: CN1CCC/C/1=C\C=C\1/C(=O)N(C(=S)N1C)C
• Canonical SMILES: CN1CCC/C/1=C\C=C\1/C(=O)N(C(=S)N1C)C
• InChI: InChI=1S/C12H17N3OS/c1-13-8-4-5-9(13)6-7-10-11(16)15(3)12(17)14(10)2/h6-7H,4-5,8H2,1-3H3
• InChIKey: SXRPCRZFBUCPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one
• Synonyms: 1,3-Dimethyl-5-[(1-methyl-2-pyrrolidinylidene)ethylidene]-2-thioxo-4-imidazolidinone; 1,3-二甲基-5-[(1-甲基吡咯烷-2-亚基)乙亚基]-2-硫酮咪唑烷-4-酮

Database IDs

• CAS Number: 2445-60-5
• EC Number: 219-490-4
• MDL Number: MFCD00142529
• PubChem SID: 24864068; 162233083
• PubChem CID: 6246448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.914106
• LogD (pH = 7.4): -0.14197259
• Log P: 0.648165
• Molar Refractivity: 76.3779 cm^3
• Polarizability: 27.81257 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-201 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C12H17N3OS