1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide

C12H17N3O2S2 — CID 61125063

IUPAC1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2cccnc2)CCCCC1
InChIInChI=1S/C12H17N3O2S2/c13-11(18)12(6-2-1-3-7-12)15-19(16,17)10-5-4-8-14-9-10/h4-5,8-9,15H,1-3,6-7H2,(H2,13,18)
InChIKeyAYJCZJOCHCCMCH-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.35
Rot. Bonds4

About 1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide

1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 61125063) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID61125063
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2cccnc2)CCCCC1
InChIInChI=1S/C12H17N3O2S2/c13-11(18)12(6-2-1-3-7-12)15-19(16,17)10-5-4-8-14-9-10/h4-5,8-9,15H,1-3,6-7H2,(H2,13,18)
InChIKeyAYJCZJOCHCCMCH-UHFFFAOYSA-N
XLogP1.35
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 61123263
1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123573
1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
CID 62061580
[1-(pyridin-3-ylsulfonylamino)cyclohexyl] formate
CID 57222723
1-[(3,4-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61123074
1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123756
1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61124079
3-(pyridin-3-ylsulfonylamino)pyridine-4-carboxamide
CID 56807069
1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide
CID 61124071
1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide
CID 61124065
1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61124069
1-[(pyridin-3-ylsulfonylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309102

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide (CID 61125063) is 1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)c2cccnc2)CCCCC1.
What is the InChIKey of 1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is AYJCZJOCHCCMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c13-11(18)12(6-2-1-3-7-12)15-19(16,17)10-5-4-8-14-9-10/h4-5,8-9,15H,1-3,6-7H2,(H2,13,18).
What are the key properties of 1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide?
1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 299.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 61125063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).