4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide

C15H24N2O2S2 — CID 106920226

IUPAC4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
SMILESCCC(CC)C(C)NS(=O)(=O)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C15H24N2O2S2/c1-5-12(6-2)11(4)17-21(18,19)13-7-8-14(15(16)20)10(3)9-13/h7-9,11-12,17H,5-6H2,1-4H3,(H2,16,20)
InChIKeyMYWYTAKCRZNMHL-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.73
Rot. Bonds7

About 4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide

4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide (PubChem CID 106920226) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
PubChem CID106920226
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
SMILESCCC(CC)C(C)NS(=O)(=O)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C15H24N2O2S2/c1-5-12(6-2)11(4)17-21(18,19)13-7-8-14(15(16)20)10(3)9-13/h7-9,11-12,17H,5-6H2,1-4H3,(H2,16,20)
InChIKeyMYWYTAKCRZNMHL-UHFFFAOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.73
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-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920361
4-(aminomethyl)-N-(3-ethylpentan-2-yl)-3-methylbenzenesulfonamide
CID 106919419
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
3-(aminomethyl)-N-(3-ethylpentan-2-yl)-4-methylbenzenesulfonamide
CID 106063338
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
3-amino-N-(3-ethylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 63841716

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide (CID 106920226) is 4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide is CCC(CC)C(C)NS(=O)(=O)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide?
The InChIKey is MYWYTAKCRZNMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-5-12(6-2)11(4)17-21(18,19)13-7-8-14(15(16)20)10(3)9-13/h7-9,11-12,17H,5-6H2,1-4H3,(H2,16,20).
What are the key properties of 4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide?
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide has a molecular weight of 328.50 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).