4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide

C13H25N3O2S2 — CID 61122766

IUPAC4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)C2CCCCC2)(C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S2/c1-16-9-7-13(8-10-16,12(14)19)15-20(17,18)11-5-3-2-4-6-11/h11,15H,2-10H2,1H3,(H2,14,19)
InChIKeyBERFTJUKKCGWRZ-UHFFFAOYSA-N
MW319.50 g/mol
LogP0.99
Rot. Bonds4

About 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide

4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide (PubChem CID 61122766) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide
PubChem CID61122766
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC Name4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)C2CCCCC2)(C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S2/c1-16-9-7-13(8-10-16,12(14)19)15-20(17,18)11-5-3-2-4-6-11/h11,15H,2-10H2,1H3,(H2,14,19)
InChIKeyBERFTJUKKCGWRZ-UHFFFAOYSA-N
XLogP0.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The IUPAC name of 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide (CID 61122766) is 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The canonical SMILES for 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide is CN1CCC(NS(=O)(=O)C2CCCCC2)(C(N)=S)CC1.
What is the InChIKey of 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The InChIKey is BERFTJUKKCGWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-16-9-7-13(8-10-16,12(14)19)15-20(17,18)11-5-3-2-4-6-11/h11,15H,2-10H2,1H3,(H2,14,19).
What are the key properties of 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide has a molecular weight of 319.50 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 61122766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).