4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide

C13H25N3O2S2 — CID 61123081

IUPAC4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)N2CCCCC2)(C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S2/c1-11-5-7-13(8-6-11,12(14)19)15-20(17,18)16-9-3-2-4-10-16/h11,15H,2-10H2,1H3,(H2,14,19)
InChIKeyWGPZHUBKJYCXFX-UHFFFAOYSA-N
MW319.50 g/mol
LogP1.54
Rot. Bonds4

About 4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide

4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 61123081) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID61123081
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC Name4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)N2CCCCC2)(C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S2/c1-11-5-7-13(8-6-11,12(14)19)15-20(17,18)16-9-3-2-4-10-16/h11,15H,2-10H2,1H3,(H2,14,19)
InChIKeyWGPZHUBKJYCXFX-UHFFFAOYSA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(aminomethyl)cyclohexyl]-4-methylpiperidine-1-sulfonamide
CID 28940478
N-[1-(aminomethyl)-4-methylcyclohexyl]-4-methylpiperidine-1-sulfonamide
CID 28940700
N-[1-(aminomethyl)-4-methylcyclohexyl]piperidine-1-sulfonamide
CID 28940702
N-[1-(aminomethyl)-4-ethylcyclohexyl]-4-methylpiperidine-1-sulfonamide
CID 28940740
N-[1-(aminomethyl)-4-ethylcyclohexyl]piperidine-1-sulfonamide
CID 28940742
N-[1-(aminomethyl)cyclohexyl]-3-methylpiperidine-1-sulfonamide
CID 43119801
N-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylpiperidine-1-sulfonamide
CID 43119829
N-[1-(aminomethyl)-4-methylcyclohexyl]-3-methylpiperidine-1-sulfonamide
CID 43119830
N-[1-(aminomethyl)-4-ethylcyclohexyl]-3-methylpiperidine-1-sulfonamide
CID 43119838
N-[(1-aminocyclohexyl)methyl]-4-methylpiperidine-1-sulfonamide
CID 43598181
N-[(1-aminocyclohexyl)methyl]-3-methylpiperidine-1-sulfonamide
CID 43598183
N-[(1-aminocyclohexyl)methyl]-3,5-dimethylpiperidine-1-sulfonamide
CID 43598196

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide (CID 61123081) is 4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide is CC1CCC(NS(=O)(=O)N2CCCCC2)(C(N)=S)CC1.
What is the InChIKey of 4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is WGPZHUBKJYCXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-11-5-7-13(8-6-11,12(14)19)15-20(17,18)16-9-3-2-4-10-16/h11,15H,2-10H2,1H3,(H2,14,19).
What are the key properties of 4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 319.50 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 61123081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).