4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide

C15H22N2O2S2 — CID 79871097

IUPAC4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
SMILESCC1(C)CCCCC1NS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H22N2O2S2/c1-15(2)10-4-3-5-13(15)17-21(18,19)12-8-6-11(7-9-12)14(16)20/h6-9,13,17H,3-5,10H2,1-2H3,(H2,16,20)
InChIKeyQRQYQYRJKQOVJX-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.57
Rot. Bonds4

About 4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide

4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide (PubChem CID 79871097) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
PubChem CID79871097
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
SMILESCC1(C)CCCCC1NS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H22N2O2S2/c1-15(2)10-4-3-5-13(15)17-21(18,19)12-8-6-11(7-9-12)14(16)20/h6-9,13,17H,3-5,10H2,1-2H3,(H2,16,20)
InChIKeyQRQYQYRJKQOVJX-UHFFFAOYSA-N
XLogP2.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

5-[(2,2-dimethylcyclohexyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614590
5-[(2,2-dimethylcyclopentyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 79871093
N-(2,2-dimethylcyclohexyl)-4-ethenylbenzenesulfonamide
CID 59891712
N-(2,2-dimethylcyclohexyl)-6-(methylamino)pyridine-3-sulfonamide
CID 79873051
3-amino-N-(2,2-dimethylcyclohexyl)-4-methoxybenzenesulfonamide
CID 79865271
4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 43102649
4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
CID 63361664
5-(aminomethyl)-N-(2,2-dimethylcyclohexyl)thiophene-3-sulfonamide
CID 106071365
(2,2-dimethylcyclohexyl)sulfamic acid
CID 175440747
N-cyclopropyl-4-[(2,2-dimethylcyclopentyl)amino]benzenesulfonamide
CID 79870274
N-(2,2-dimethylcyclohexyl)-1H-imidazole-5-sulfonamide
CID 79872664
N-(2,2-dimethylcyclopentyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 79878268

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide (CID 79871097) is 4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide is CC1(C)CCCCC1NS(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is QRQYQYRJKQOVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-15(2)10-4-3-5-13(15)17-21(18,19)12-8-6-11(7-9-12)14(16)20/h6-9,13,17H,3-5,10H2,1-2H3,(H2,16,20).
What are the key properties of 4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide?
4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 79871097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).