1-propylsulfonylpiperidine-4-carbothioamide

C9H18N2O2S2 — CID 39353656

IUPAC1-propylsulfonylpiperidine-4-carbothioamide
SMILESCCCS(=O)(=O)N1CCC(C(N)=S)CC1
InChIInChI=1S/C9H18N2O2S2/c1-2-7-15(12,13)11-5-3-8(4-6-11)9(10)14/h8H,2-7H2,1H3,(H2,10,14)
InChIKeyULYIIGDHQCNLPQ-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.72
Rot. Bonds4

About 1-propylsulfonylpiperidine-4-carbothioamide

1-propylsulfonylpiperidine-4-carbothioamide (PubChem CID 39353656) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-propylsulfonylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-propylsulfonylpiperidine-4-carbothioamide
PubChem CID39353656
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name1-propylsulfonylpiperidine-4-carbothioamide
SMILESCCCS(=O)(=O)N1CCC(C(N)=S)CC1
InChIInChI=1S/C9H18N2O2S2/c1-2-7-15(12,13)11-5-3-8(4-6-11)9(10)14/h8H,2-7H2,1H3,(H2,10,14)
InChIKeyULYIIGDHQCNLPQ-UHFFFAOYSA-N
XLogP0.72
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.72
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-propylsulfonylpiperidine-4-carbothioamide?
The IUPAC name of 1-propylsulfonylpiperidine-4-carbothioamide (CID 39353656) is 1-propylsulfonylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-propylsulfonylpiperidine-4-carbothioamide?
The canonical SMILES for 1-propylsulfonylpiperidine-4-carbothioamide is CCCS(=O)(=O)N1CCC(C(N)=S)CC1.
What is the InChIKey of 1-propylsulfonylpiperidine-4-carbothioamide?
The InChIKey is ULYIIGDHQCNLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-2-7-15(12,13)11-5-3-8(4-6-11)9(10)14/h8H,2-7H2,1H3,(H2,10,14).
What are the key properties of 1-propylsulfonylpiperidine-4-carbothioamide?
1-propylsulfonylpiperidine-4-carbothioamide has a molecular weight of 250.39 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonylpiperidine-4-carbothioamide is sourced from PubChem (CID 39353656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).