2-[(carbamothioylmethyl)(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide

• ChemBase ID: 250577
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: c1(NC(=O)CN(CC(=S)N)C)c(cc(cc1C)C)C
• Canonical SMILES: CN(CC(=S)N)CC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C14H21N3OS/c1-9-5-10(2)14(11(3)6-9)16-13(18)8-17(4)7-12(15)19/h5-6H,7-8H2,1-4H3,(H2,15,19)(H,16,18)
• InChIKey: LHNGSVUTXHFZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamothioylmethyl)(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
• IUPAC Traditional name: 2-[(carbamothioylmethyl)(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
• Synonyms: 2-[(2-amino-2-thioxoethyl)(methyl)amino]-N-mesitylacetamide

Database IDs

• MDL Number: MFCD07352241
• PubChem SID: 164306487
• PubChem CID: 7131250

CALCULATED PROPERTIES

• Acid pKa: 12.0161085
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.46279
• LogD (pH = 7.4): 1.9750752
• Log P: 2.203629
• Molar Refractivity: 85.3713 cm^3
• Polarizability: 32.13127 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%