4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide

C15H22N2O2S2 — CID 106919946

IUPAC4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCCCC2)ccc1C(N)=S
InChIInChI=1S/C15H22N2O2S2/c1-11-10-13(8-9-14(11)15(16)20)21(18,19)17(2)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H2,16,20)
InChIKeyJVSFLLJSINDKAD-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.58
Rot. Bonds4

About 4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide

4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide (PubChem CID 106919946) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
PubChem CID106919946
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCCCC2)ccc1C(N)=S
InChIInChI=1S/C15H22N2O2S2/c1-11-10-13(8-9-14(11)15(16)20)21(18,19)17(2)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H2,16,20)
InChIKeyJVSFLLJSINDKAD-UHFFFAOYSA-N
XLogP2.58
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 892144
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092
4-bromo-N-cyclohexyl-N,3-dimethylbenzenesulfonamide
CID 42997513
4-[cyclopropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 43265132
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920409
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920164
2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 106920031
2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106935867
3-amino-N-cyclohexyl-4-ethyl-N-methylbenzenesulfonamide
CID 43257349
4-[methyl-(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 61446796

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide (CID 106919946) is 4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)N(C)C2CCCCC2)ccc1C(N)=S.
What is the InChIKey of 4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The InChIKey is JVSFLLJSINDKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-11-10-13(8-9-14(11)15(16)20)21(18,19)17(2)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H2,16,20).
What are the key properties of 4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106919946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).