2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide

C14H22N2O2S2 — CID 106329096

IUPAC2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H22N2O2S2/c1-5-14(4,6-2)16-20(17,18)11-7-8-12(13(15)19)10(3)9-11/h7-9,16H,5-6H2,1-4H3,(H2,15,19)
InChIKeyXDWNHIKVEKMPLN-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.49
Rot. Bonds6

About 2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide

2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide (PubChem CID 106329096) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
PubChem CID106329096
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H22N2O2S2/c1-5-14(4,6-2)16-20(17,18)11-7-8-12(13(15)19)10(3)9-11/h7-9,16H,5-6H2,1-4H3,(H2,15,19)
InChIKeyXDWNHIKVEKMPLN-UHFFFAOYSA-N
XLogP2.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
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

4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226
2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329106
2-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbutanethioamide
CID 61124872
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920372
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 64549704
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
3-chloro-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329117
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920164
4-methyl-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331807

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide (CID 106329096) is 2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide is CCC(C)(CC)NS(=O)(=O)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is XDWNHIKVEKMPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-5-14(4,6-2)16-20(17,18)11-7-8-12(13(15)19)10(3)9-11/h7-9,16H,5-6H2,1-4H3,(H2,15,19).
What are the key properties of 2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 314.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106329096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).