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

C12H18N2O2S3 — CID 61124079

IUPAC1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2cccs2)CCCCCC1
InChIInChI=1S/C12H18N2O2S3/c13-11(17)12(7-3-1-2-4-8-12)14-19(15,16)10-6-5-9-18-10/h5-6,9,14H,1-4,7-8H2,(H2,13,17)
InChIKeyCHTLMNWVNDMTBN-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.41
Rot. Bonds4

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

1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide (PubChem CID 61124079) has the molecular formula C12H18N2O2S3 and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide
PubChem CID61124079
Molecular FormulaC12H18N2O2S3
Molecular Weight318.49 g/mol
Exact Mass318.05
IUPAC Name1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2cccs2)CCCCCC1
InChIInChI=1S/C12H18N2O2S3/c13-11(17)12(7-3-1-2-4-8-12)14-19(15,16)10-6-5-9-18-10/h5-6,9,14H,1-4,7-8H2,(H2,13,17)
InChIKeyCHTLMNWVNDMTBN-UHFFFAOYSA-N
XLogP2.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.41
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)cyclooctane-1-carbothioamide
CID 61123756
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)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide (CID 61124079) is 1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)c2cccs2)CCCCCC1.
What is the InChIKey of 1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide?
The InChIKey is CHTLMNWVNDMTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S3/c13-11(17)12(7-3-1-2-4-8-12)14-19(15,16)10-6-5-9-18-10/h5-6,9,14H,1-4,7-8H2,(H2,13,17).
What are the key properties of 1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide?
1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide has a molecular weight of 318.49 g/mol, XLogP of 2.41, 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)cycloheptane-1-carbothioamide is sourced from PubChem (CID 61124079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).