2-N-methyl-5-(4-methylbenzoyl)-1,3-thiazole-2,4-diamine

• ChemBase ID: 312452
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c1(c(nc(s1)NC)N)C(=O)c1ccc(cc1)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)c1ccc(cc1)C)N
• InChI: InChI=1S/C12H13N3OS/c1-7-3-5-8(6-4-7)9(16)10-11(13)15-12(14-2)17-10/h3-6H,13H2,1-2H3,(H,14,15)
• InChIKey: RSHMGWLEIDNTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-methyl-5-(4-methylbenzoyl)-1,3-thiazole-2,4-diamine
• IUPAC Traditional name: 2-N-methyl-5-(4-methylbenzoyl)-1,3-thiazole-2,4-diamine
• Synonyms: [4-amino-2-(methylamino)-1,3-thiazol-5-yl](4-methylphenyl)methanone

Database IDs

• CAS Number: 674805-68-6
• MDL Number: MFCD04060947

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3094378
• LogD (pH = 7.4): 3.3098075
• Log P: 3.309812
• Molar Refractivity: 71.3482 cm^3
• Polarizability: 25.637514 Å^3
• Polar Surface Area: 68.01 Å^2