3-(cycloheptylsulfamoyl)benzenecarbothioamide

C14H20N2O2S2 — CID 43346188

IUPAC3-(cycloheptylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)NC2CCCCCC2)c1
InChIInChI=1S/C14H20N2O2S2/c15-14(19)11-6-5-9-13(10-11)20(17,18)16-12-7-3-1-2-4-8-12/h5-6,9-10,12,16H,1-4,7-8H2,(H2,15,19)
InChIKeyAWIKUGRQWWLYDA-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.32
Rot. Bonds4

About 3-(cycloheptylsulfamoyl)benzenecarbothioamide

3-(cycloheptylsulfamoyl)benzenecarbothioamide (PubChem CID 43346188) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-(cycloheptylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(cycloheptylsulfamoyl)benzenecarbothioamide
PubChem CID43346188
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name3-(cycloheptylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)NC2CCCCCC2)c1
InChIInChI=1S/C14H20N2O2S2/c15-14(19)11-6-5-9-13(10-11)20(17,18)16-12-7-3-1-2-4-8-12/h5-6,9-10,12,16H,1-4,7-8H2,(H2,15,19)
InChIKeyAWIKUGRQWWLYDA-UHFFFAOYSA-N
XLogP2.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.32
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

3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
3-[(3-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
CID 113467242
3-(cyclohexylsulfamoyl)-N-cyclopentylbenzamide
CID 109063195
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
3-[(2-oxooxolan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43822814
N-cyclohexyl-3-methylsulfonylbenzenesulfonamide
CID 6462647
N-cyclooctyl-3-methylbenzenesulfonamide
CID 2497018
N-cyclooctyl-3-fluorobenzenesulfonamide
CID 26948335
3-(cyclopentylsulfamoyl)-N-ethylbenzamide
CID 30830540
3-(cyclopentylsulfamoyl)-N-(2-hydroxyethyl)benzamide
CID 78854342
5-[[3-(cyclopentylsulfamoyl)benzoyl]amino]-2,4-difluorobenzamide
CID 56570757
3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid
CID 1121769

Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-(cycloheptylsulfamoyl)benzenecarbothioamide (CID 43346188) is 3-(cycloheptylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-(cycloheptylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-(cycloheptylsulfamoyl)benzenecarbothioamide is NC(=S)c1cccc(S(=O)(=O)NC2CCCCCC2)c1.
What is the InChIKey of 3-(cycloheptylsulfamoyl)benzenecarbothioamide?
The InChIKey is AWIKUGRQWWLYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c15-14(19)11-6-5-9-13(10-11)20(17,18)16-12-7-3-1-2-4-8-12/h5-6,9-10,12,16H,1-4,7-8H2,(H2,15,19).
What are the key properties of 3-(cycloheptylsulfamoyl)benzenecarbothioamide?
3-(cycloheptylsulfamoyl)benzenecarbothioamide has a molecular weight of 312.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 43346188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).