1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide

C13H20N2O2S3 — CID 61123756

IUPAC1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2cccs2)CCCCCCC1
InChIInChI=1S/C13H20N2O2S3/c14-12(18)13(8-4-2-1-3-5-9-13)15-20(16,17)11-7-6-10-19-11/h6-7,10,15H,1-5,8-9H2,(H2,14,18)
InChIKeyJPJLVSLEDVXBHH-UHFFFAOYSA-N
MW332.52 g/mol
LogP2.80
Rot. Bonds4

About 1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide

1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 61123756) has the molecular formula C13H20N2O2S3 and a molecular weight of 332.52 g/mol. Its IUPAC name is 1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID61123756
Molecular FormulaC13H20N2O2S3
Molecular Weight332.52 g/mol
Exact Mass332.07
IUPAC Name1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2cccs2)CCCCCCC1
InChIInChI=1S/C13H20N2O2S3/c14-12(18)13(8-4-2-1-3-5-9-13)15-20(16,17)11-7-6-10-19-11/h6-7,10,15H,1-5,8-9H2,(H2,14,18)
InChIKeyJPJLVSLEDVXBHH-UHFFFAOYSA-N
XLogP2.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 52.80
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-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61124079
ethyl 1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylate
CID 51117335
N-(1-cyanocycloheptyl)thiophene-2-sulfonamide
CID 61123105
N-(1-carbamothioylcyclohexyl)thiophene-2-carboxamide
CID 61121515
1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61125063
1-(thiophen-2-ylsulfonylamino)cyclopent-3-ene-1-carboxylic acid
CID 166265728
N-(1-methylcyclopropyl)thiophene-2-sulfonamide
CID 130660498
3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid
CID 61291839
1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61124069
1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61124068
1-[(2,5-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 61124259
1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123573

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide (CID 61123756) is 1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)c2cccs2)CCCCCCC1.
What is the InChIKey of 1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is JPJLVSLEDVXBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S3/c14-12(18)13(8-4-2-1-3-5-9-13)15-20(16,17)11-7-6-10-19-11/h6-7,10,15H,1-5,8-9H2,(H2,14,18).
What are the key properties of 1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide?
1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 332.52 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 61123756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).