1-methylsulfonylpiperidine-4-carbothioamide

C7H14N2O2S2 — CID 39245467

IUPAC1-methylsulfonylpiperidine-4-carbothioamide
SMILESCS(=O)(=O)N1CCC(C(N)=S)CC1
InChIInChI=1S/C7H14N2O2S2/c1-13(10,11)9-4-2-6(3-5-9)7(8)12/h6H,2-5H2,1H3,(H2,8,12)
InChIKeyQSEUZLWREPVKJZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP-0.06
Rot. Bonds2

About 1-methylsulfonylpiperidine-4-carbothioamide

1-methylsulfonylpiperidine-4-carbothioamide (PubChem CID 39245467) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-methylsulfonylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-methylsulfonylpiperidine-4-carbothioamide
PubChem CID39245467
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Name1-methylsulfonylpiperidine-4-carbothioamide
SMILESCS(=O)(=O)N1CCC(C(N)=S)CC1
InChIInChI=1S/C7H14N2O2S2/c1-13(10,11)9-4-2-6(3-5-9)7(8)12/h6H,2-5H2,1H3,(H2,8,12)
InChIKeyQSEUZLWREPVKJZ-UHFFFAOYSA-N
XLogP-0.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpiperidine-4-carbothioamide?
The IUPAC name of 1-methylsulfonylpiperidine-4-carbothioamide (CID 39245467) is 1-methylsulfonylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-methylsulfonylpiperidine-4-carbothioamide?
The canonical SMILES for 1-methylsulfonylpiperidine-4-carbothioamide is CS(=O)(=O)N1CCC(C(N)=S)CC1.
What is the InChIKey of 1-methylsulfonylpiperidine-4-carbothioamide?
The InChIKey is QSEUZLWREPVKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S2/c1-13(10,11)9-4-2-6(3-5-9)7(8)12/h6H,2-5H2,1H3,(H2,8,12).
What are the key properties of 1-methylsulfonylpiperidine-4-carbothioamide?
1-methylsulfonylpiperidine-4-carbothioamide has a molecular weight of 222.33 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpiperidine-4-carbothioamide is sourced from PubChem (CID 39245467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).