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

C₁₃H₂₅N₃O₂S₂ — CID 61122766

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 Name: 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide
• PubChem CID: 61122766
• Molecular Formula: C₁₃H₂₅N₃O₂S₂
• Molecular Weight: 319.50 g/mol
• Exact Mass: 319.14
• IUPAC Name: 4-(cyclohexylsulfonylamino)-1-methylpiperidine-4-carbothioamide
• SMILES: CN1CCC(NS(=O)(=O)C2CCCCC2)(C(N)=S)CC1
• InChI: 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)
• InChIKey: BERFTJUKKCGWRZ-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.50
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 61122766 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.