N,N-dimethyl-4-(piperazine-1-carbothioyl)aniline

• ChemBase ID: 311718
• Molecular Formular: C13H19N3S
• Molecular Mass: 249.37506
• Monoisotopic Mass: 249.12996862
• SMILES: C(=S)(N1CCNCC1)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)C(=S)N1CCNCC1)C
• InChI: InChI=1S/C13H19N3S/c1-15(2)12-5-3-11(4-6-12)13(17)16-9-7-14-8-10-16/h3-6,14H,7-10H2,1-2H3
• InChIKey: MICJKRACZAEWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(piperazine-1-carbothioyl)aniline
• IUPAC Traditional name: N,N-dimethyl-4-(piperazine-1-carbothioyl)aniline
• Synonyms: N,N-dimethyl-4-(piperazin-1-ylcarbonothioyl)aniline

Database IDs

• CAS Number: 431884-69-4
• MDL Number: MFCD03140172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56680185
• LogD (pH = 7.4): 1.1678482
• Log P: 1.7332233
• Molar Refractivity: 78.1047 cm^3
• Polarizability: 29.546473 Å^3
• Polar Surface Area: 18.51 Å^2