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

C13H19N3O2S2 — CID 62956946

IUPAC2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide
SMILESNC(=S)C1CCCC1NS(=O)(=O)CCc1ccncc1
InChIInChI=1S/C13H19N3O2S2/c14-13(19)11-2-1-3-12(11)16-20(17,18)9-6-10-4-7-15-8-5-10/h4-5,7-8,11-12,16H,1-3,6,9H2,(H2,14,19)
InChIKeySALFZPKJVFQOGA-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.00
Rot. Bonds6

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

2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide (PubChem CID 62956946) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide
PubChem CID62956946
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide
SMILESNC(=S)C1CCCC1NS(=O)(=O)CCc1ccncc1
InChIInChI=1S/C13H19N3O2S2/c14-13(19)11-2-1-3-12(11)16-20(17,18)9-6-10-4-7-15-8-5-10/h4-5,7-8,11-12,16H,1-3,6,9H2,(H2,14,19)
InChIKeySALFZPKJVFQOGA-UHFFFAOYSA-N
XLogP1.00
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.00
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

N-(2-bromocyclohexyl)-2-pyridin-4-ylethanesulfonamide
CID 114297396
2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide
CID 63243310
1-(2-pyridin-4-ylethylsulfonylamino)cyclohexane-1-carbothioamide
CID 61124065
methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate
CID 62957123
2-(cyclopropylsulfonylamino)cyclopentane-1-carbothioamide
CID 64553686
2-[(3,4-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 62957301
N-methoxy-2-pyridin-4-ylethanesulfonamide
CID 64973891
N-(2-carbamothioylcyclopentyl)-3-(4-methylphenyl)propanamide
CID 62955876
N-(2-carbamothioylcyclopentyl)-3-hydroxypyridine-4-carboxamide
CID 81446340
N-(2-aminoethyl)-2-pyridin-4-ylethanesulfonamide
CID 60892089
2-(piperidin-1-ylsulfonylamino)cyclopentane-1-carbothioamide
CID 62957475
N'-hydroxy-2-(propylsulfonylamino)cyclopentane-1-carboximidamide
CID 76978990

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide?
The IUPAC name of 2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide (CID 62956946) is 2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide.
What is the SMILES notation for 2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide?
The canonical SMILES for 2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide is NC(=S)C1CCCC1NS(=O)(=O)CCc1ccncc1.
What is the InChIKey of 2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide?
The InChIKey is SALFZPKJVFQOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c14-13(19)11-2-1-3-12(11)16-20(17,18)9-6-10-4-7-15-8-5-10/h4-5,7-8,11-12,16H,1-3,6,9H2,(H2,14,19).
What are the key properties of 2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide?
2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide has a molecular weight of 313.45 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide is sourced from PubChem (CID 62956946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).