N-(2,4-dimethylphenyl)-3-methyl-2,3-dihydro-1,3-thiazol-2-imine

• ChemBase ID: 157527
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: Cc1ccc(c(c1)C)/N=c\1/n(ccs1)C
• Canonical SMILES: Cc1ccc(c(c1)C)/N=c/1\sccn1C
• InChI: InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3
• InChIKey: YUAUPYJCVKNAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-methyl-2,3-dihydro-1,3-thiazol-2-imine
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-methyl-1,3-thiazol-2-imine
• Synonyms: 2-(2,4-Dimethylphenylimino)-3-methylthiazoline; 2-(2,4-Xylylimino)-3-methylthiazoline; N-[(2EZ)-3-Methyl-1,3-thiazol-2-(3H)ylidene]-2,4-xylidine; Cymiazole; 2-(2,4-二甲基苯基亚氨基)-3-甲基噻唑啉; 2-(2,4-二甲苯基亚氨基)-3-甲基噻唑啉; N-[(2EZ)-3-甲基-1,3-噻唑-2-(3H)亚基]-2,4-二甲基苯胺; 螨蜱胺

Database IDs

• CAS Number: 61676-87-7
• EC Number: 262-890-9
• MDL Number: MFCD01311800
• Beilstein Number: 1213211
• PubChem SID: 162251664
• PubChem CID: 43714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4197903
• LogD (pH = 7.4): 3.81903
• Log P: 3.8276868
• Molar Refractivity: 69.0542 cm^3
• Polarizability: 25.196096 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H14N2S

DETAILS

Sigma Aldrich - 32407

Legal Information
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