N-(carbamothioylamino)-4-(trifluoromethyl)benzamide

• ChemBase ID: 96654
• Molecular Formular: C9H8F3N3OS
• Molecular Mass: 263.2395296
• Monoisotopic Mass: 263.03401755
• SMILES: N(C(=O)c1ccc(cc1)C(F)(F)F)NC(=S)N
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)NNC(=S)N
• InChI: InChI=1S/C9H8F3N3OS/c10-9(11,12)6-3-1-5(2-4-6)7(16)14-15-8(13)17/h1-4H,(H,14,16)(H3,13,15,17)
• InChIKey: RQAKSLMECMNKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylamino)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(carbamothioylamino)-4-(trifluoromethyl)benzamide
• Synonyms: 2-[4-(trifluoromethyl)benzoyl]hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD02090431
• PubChem SID: 162083303
• PubChem CID: 2781860

CALCULATED PROPERTIES

• Acid pKa: 13.404363
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.6686093
• LogD (pH = 7.4): 1.6686091
• Log P: 1.6686093
• Molar Refractivity: 60.6436 cm^3
• Polarizability: 21.926281 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true