1-methyl-4-methylsulfanylcarbothioylpiperazine

• ChemBase ID: 71067
• Molecular Formular: C7H14N2S2
• Molecular Mass: 190.32946
• Monoisotopic Mass: 190.05984046
• SMILES: C(=S)(N1CCN(CC1)C)SC
• Canonical SMILES: CSC(=S)N1CCN(CC1)C
• InChI: InChI=1S/C7H14N2S2/c1-8-3-5-9(6-4-8)7(10)11-2/h3-6H2,1-2H3
• InChIKey: IMVFRUURAMHQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-methylsulfanylcarbothioylpiperazine
• IUPAC Traditional name: 1-methyl-4-methylsulfanylcarbothioylpiperazine
• Synonyms: 1-Methyl-4-(methylsulfanyl)carbothioylpiperazine

Database IDs

• CAS Number: 98428-90-1
• MDL Number: MFCD22373667
• PubChem SID: 162036773
• PubChem CID: 56637123

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.32201797
• LogD (pH = 7.4): 1.4522128
• Log P: 1.5279737
• Molar Refractivity: 56.2196 cm^3
• Polarizability: 22.095106 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%