N-(carbamothioylamino)-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 96131
• Molecular Formular: C7H7F3N4O2S
• Molecular Mass: 268.2162896
• Monoisotopic Mass: 268.02418114
• SMILES: n1c(C)oc(c1C(=O)NNC(=S)N)C(F)(F)F
• Canonical SMILES: O=C(c1nc(oc1C(F)(F)F)C)NNC(=S)N
• InChI: InChI=1S/C7H7F3N4O2S/c1-2-12-3(4(16-2)7(8,9)10)5(15)13-14-6(11)17/h1H3,(H,13,15)(H3,11,14,17)
• InChIKey: FLJTZSAIXBAUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylamino)-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(carbamothioylamino)-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]carbonyl}hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD02180614
• PubChem SID: 162082780
• PubChem CID: 2781010

CALCULATED PROPERTIES

• Acid pKa: 11.360554
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.039416254
• LogD (pH = 7.4): 0.039375022
• Log P: 0.03941684
• Molar Refractivity: 55.2992 cm^3
• Polarizability: 20.032633 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true