3-amino-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylprop-2-enethioamide

• ChemBase ID: 93671
• Molecular Formular: C15H18FN5S
• Molecular Mass: 319.4003232
• Monoisotopic Mass: 319.12669482
• SMILES: N1(CCN(c2ccc(cc2)F)CC1)/C(=C(\C#N)/C(=S)NC)/N
• Canonical SMILES: CNC(=S)/C(=C(/N1CCN(CC1)c1ccc(cc1)F)\N)/C#N
• InChI: InChI=1S/C15H18FN5S/c1-19-15(22)13(10-17)14(18)21-8-6-20(7-9-21)12-4-2-11(16)3-5-12/h2-5H,6-9,18H2,1H3,(H,19,22)
• InChIKey: OEPMWBSRMMEHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylprop-2-enethioamide
• IUPAC Traditional name: 3-amino-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylprop-2-enethioamide
• Synonyms: 3-Amino-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylprop-2-enethioamide

Database IDs

• MDL Number: MFCD00243959
• PubChem SID: 162080356
• PubChem CID: 2783037

CALCULATED PROPERTIES

• Acid pKa: 10.738803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7590877
• LogD (pH = 7.4): 1.7610799
• Log P: 1.7612863
• Molar Refractivity: 100.4603 cm^3
• Polarizability: 33.422726 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Irritant