N-(carbamothioylamino)-2,2,2-trifluoroacetamide

• ChemBase ID: 179068
• Molecular Formular: C3H4F3N3OS
• Molecular Mass: 187.1435696
• Monoisotopic Mass: 187.00271742
• SMILES: C(=O)(NNC(=S)N)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NNC(=S)N
• InChI: InChI=1S/C3H4F3N3OS/c4-3(5,6)1(10)8-9-2(7)11/h(H,8,10)(H3,7,9,11)
• InChIKey: YOKAYYZWWYJPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylamino)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(carbamothioylamino)-2,2,2-trifluoroacetamide
• Synonyms: 1-Trifluoroacetyl-4-thiosemicarbazide; Trifluoroacetic Acid 2-(Aminothioxomethyl)hydrazide; N-Trifluoroacetyl-N'-thioformamidohydrazine

Database IDs

• CAS Number: 51321-51-8
• PubChem SID: 164234978
• PubChem CID: 12092481

CALCULATED PROPERTIES

• Acid pKa: 2.7319744
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -0.868321
• LogD (pH = 7.4): -0.87395704
• Log P: 0.068914995
• Molar Refractivity: 35.0096 cm^3
• Polarizability: 12.899723 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ether; Ethyl Acetate; Methanol; Water
• Apperance: White Solid
• Melting Point: 152-154°C