1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide

C14H21N3O2S2 — CID 61124065

IUPAC1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)CCc2ccncc2)CCCCC1
InChIInChI=1S/C14H21N3O2S2/c15-13(20)14(7-2-1-3-8-14)17-21(18,19)11-6-12-4-9-16-10-5-12/h4-5,9-10,17H,1-3,6-8,11H2,(H2,15,20)
InChIKeyLKRYLGZFGXNIFC-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.53
Rot. Bonds6

About 1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide

1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 61124065) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID61124065
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Name1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)CCc2ccncc2)CCCCC1
InChIInChI=1S/C14H21N3O2S2/c15-13(20)14(7-2-1-3-8-14)17-21(18,19)11-6-12-4-9-16-10-5-12/h4-5,9-10,17H,1-3,6-8,11H2,(H2,15,20)
InChIKeyLKRYLGZFGXNIFC-UHFFFAOYSA-N
XLogP1.53
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.53
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

2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide
CID 62956946
1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide
CID 63245658
1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61125063
1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide
CID 82842037
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-pyridin-4-ylethanesulfonamide
CID 62525659
1-(methylsulfonylmethylsulfonylamino)cyclopentane-1-carbothioamide
CID 82842928
1-(pyridin-4-ylmethylamino)cycloheptane-1-carboxamide
CID 75412190
N-[1-(hydroxymethyl)cyclohexyl]-2-phenylethanesulfonamide
CID 62519905
N-methoxy-2-pyridin-4-ylethanesulfonamide
CID 64973891
1-(sulfamoylamino)cyclopentane-1-carbothioamide
CID 114959145
1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61124069
N-(2-aminoethyl)-2-pyridin-4-ylethanesulfonamide
CID 60892089

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide (CID 61124065) is 1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)CCc2ccncc2)CCCCC1.
What is the InChIKey of 1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is LKRYLGZFGXNIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c15-13(20)14(7-2-1-3-8-14)17-21(18,19)11-6-12-4-9-16-10-5-12/h4-5,9-10,17H,1-3,6-8,11H2,(H2,15,20).
What are the key properties of 1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide?
1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 327.47 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 61124065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).