1-(N-carbothioylsulfanyl-N-piperidine-1-carbothioyl)piperidine

• ChemBase ID: 107318
• Molecular Formular: C12H20N2S3
• Molecular Mass: 288.4956
• Monoisotopic Mass: 288.07886165
• SMILES: S=C(SC(=S)N1CCCCC1)N1CCCCC1
• Canonical SMILES: S=C(N1CCCCC1)SC(=S)N1CCCCC1
• InChI: InChI=1S/C12H20N2S3/c15-11(13-7-3-1-4-8-13)17-12(16)14-9-5-2-6-10-14/h1-10H2
• InChIKey: PFOWLPUJPOQMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(N-carbothioylsulfanyl-N-piperidine-1-carbothioyl)piperidine
• IUPAC Traditional name: 1-(N-carbothioylsulfanyl-N-piperidine-1-carbothioyl)piperidine
• Synonyms: DIPENTAMETHYLENETHIURAM MONOSULFIDE

Database IDs

• CAS Number: 725-32-6
• PubChem SID: 162093194
• PubChem CID: 69762

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8388608
• LogD (pH = 7.4): 3.8388608
• Log P: 3.8388608
• Molar Refractivity: 85.7313 cm^3
• Polarizability: 33.65567 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203317

MP Biomedicals Rare Chemical collection