2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide

C15H22N2O2S2 — CID 61470175

IUPAC2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide
SMILESCCC1CCC(NS(=O)(=O)c2ccccc2C(N)=S)CC1
InChIInChI=1S/C15H22N2O2S2/c1-2-11-7-9-12(10-8-11)17-21(18,19)14-6-4-3-5-13(14)15(16)20/h3-6,11-12,17H,2,7-10H2,1H3,(H2,16,20)
InChIKeyLRXZQVRMHUGXLG-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.57
Rot. Bonds5

About 2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide

2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide (PubChem CID 61470175) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide
PubChem CID61470175
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide
SMILESCCC1CCC(NS(=O)(=O)c2ccccc2C(N)=S)CC1
InChIInChI=1S/C15H22N2O2S2/c1-2-11-7-9-12(10-8-11)17-21(18,19)14-6-4-3-5-13(14)15(16)20/h3-6,11-12,17H,2,7-10H2,1H3,(H2,16,20)
InChIKeyLRXZQVRMHUGXLG-UHFFFAOYSA-N
XLogP2.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide
CID 82728362
2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106256330
2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329106
N-(4-aminocyclohexyl)-2-ethylbenzenesulfonamide
CID 120708205
5-(aminomethyl)-N-(4-ethylcyclohexyl)-2-fluorobenzenesulfonamide
CID 106053054
2-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43264373
5-amino-N-(4-ethylcyclohexyl)-2-methoxybenzenesulfonamide
CID 61467171
2-[(4-ethylcyclohexyl)amino]-N-methylbenzenesulfonamide
CID 43749872
2-(methylamino)-N-(4-propylcyclohexyl)benzenesulfonamide
CID 62156688
2-amino-N-(4-ethylcyclohexyl)-6-methylbenzenesulfonamide
CID 61466874
2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
CID 107108151
5-(aminomethyl)-2-bromo-N-(4-ethylcyclohexyl)benzenesulfonamide
CID 106053096

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide (CID 61470175) is 2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide is CCC1CCC(NS(=O)(=O)c2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is LRXZQVRMHUGXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-2-11-7-9-12(10-8-11)17-21(18,19)14-6-4-3-5-13(14)15(16)20/h3-6,11-12,17H,2,7-10H2,1H3,(H2,16,20).
What are the key properties of 2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 61470175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).