4-pentylsulfonylpiperidine-1-carbothioamide

C11H22N2O2S2 — CID 87496939

IUPAC4-pentylsulfonylpiperidine-1-carbothioamide
SMILESCCCCCS(=O)(=O)C1CCN(C(N)=S)CC1
InChIInChI=1S/C11H22N2O2S2/c1-2-3-4-9-17(14,15)10-5-7-13(8-6-10)11(12)16/h10H,2-9H2,1H3,(H2,12,16)
InChIKeyRXYBCDOXFYNCEV-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.30
Rot. Bonds5

About 4-pentylsulfonylpiperidine-1-carbothioamide

4-pentylsulfonylpiperidine-1-carbothioamide (PubChem CID 87496939) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-pentylsulfonylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-pentylsulfonylpiperidine-1-carbothioamide
PubChem CID87496939
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name4-pentylsulfonylpiperidine-1-carbothioamide
SMILESCCCCCS(=O)(=O)C1CCN(C(N)=S)CC1
InChIInChI=1S/C11H22N2O2S2/c1-2-3-4-9-17(14,15)10-5-7-13(8-6-10)11(12)16/h10H,2-9H2,1H3,(H2,12,16)
InChIKeyRXYBCDOXFYNCEV-UHFFFAOYSA-N
XLogP1.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentylsulfonylpiperidine-1-carbothioamide?
The IUPAC name of 4-pentylsulfonylpiperidine-1-carbothioamide (CID 87496939) is 4-pentylsulfonylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-pentylsulfonylpiperidine-1-carbothioamide?
The canonical SMILES for 4-pentylsulfonylpiperidine-1-carbothioamide is CCCCCS(=O)(=O)C1CCN(C(N)=S)CC1.
What is the InChIKey of 4-pentylsulfonylpiperidine-1-carbothioamide?
The InChIKey is RXYBCDOXFYNCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-2-3-4-9-17(14,15)10-5-7-13(8-6-10)11(12)16/h10H,2-9H2,1H3,(H2,12,16).
What are the key properties of 4-pentylsulfonylpiperidine-1-carbothioamide?
4-pentylsulfonylpiperidine-1-carbothioamide has a molecular weight of 278.44 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfonylpiperidine-1-carbothioamide is sourced from PubChem (CID 87496939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).