2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide

C15H22N2O2S2 — CID 106920023

IUPAC2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC2CCCC(C)C2)ccc1C(N)=S
InChIInChI=1S/C15H22N2O2S2/c1-10-4-3-5-12(8-10)17-21(18,19)13-6-7-14(15(16)20)11(2)9-13/h6-7,9-10,12,17H,3-5,8H2,1-2H3,(H2,16,20)
InChIKeyYUQPYJMYZBNOQR-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.49
Rot. Bonds4

About 2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide

2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide (PubChem CID 106920023) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
PubChem CID106920023
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC2CCCC(C)C2)ccc1C(N)=S
InChIInChI=1S/C15H22N2O2S2/c1-10-4-3-5-12(8-10)17-21(18,19)13-6-7-14(15(16)20)11(2)9-13/h6-7,9-10,12,17H,3-5,8H2,1-2H3,(H2,16,20)
InChIKeyYUQPYJMYZBNOQR-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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-methyl-4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
CID 106920211
2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 114546629
2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide
CID 106920065
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920409
3-bromo-4-chloro-N-(3-methylcyclohexyl)benzenesulfonamide
CID 106610863
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
3-amino-4-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114542903
3-[(3-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride
CID 114958166
4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919946
4-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43317213
4-ethoxy-3-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545155

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide (CID 106920023) is 2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide is Cc1cc(S(=O)(=O)NC2CCCC(C)C2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is YUQPYJMYZBNOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-10-4-3-5-12(8-10)17-21(18,19)13-6-7-14(15(16)20)11(2)9-13/h6-7,9-10,12,17H,3-5,8H2,1-2H3,(H2,16,20).
What are the key properties of 2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide?
2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106920023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).