4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide

C14H22N2O2S2 — CID 106920164

IUPAC4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N(C)CC(C)(C)C)ccc1C(N)=S
InChIInChI=1S/C14H22N2O2S2/c1-10-8-11(6-7-12(10)13(15)19)20(17,18)16(5)9-14(2,3)4/h6-8H,9H2,1-5H3,(H2,15,19)
InChIKeyXMMNWYBKMURHCD-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.30
Rot. Bonds4

About 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide

4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide (PubChem CID 106920164) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
PubChem CID106920164
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N(C)CC(C)(C)C)ccc1C(N)=S
InChIInChI=1S/C14H22N2O2S2/c1-10-8-11(6-7-12(10)13(15)19)20(17,18)16(5)9-14(2,3)4/h6-8H,9H2,1-5H3,(H2,15,19)
InChIKeyXMMNWYBKMURHCD-UHFFFAOYSA-N
XLogP2.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.30
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

2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 106920031
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014
2-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106935867
4-[cyclohexyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919946
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106919912
4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998400
4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920091
3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090736
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide (CID 106920164) is 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)N(C)CC(C)(C)C)ccc1C(N)=S.
What is the InChIKey of 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The InChIKey is XMMNWYBKMURHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-10-8-11(6-7-12(10)13(15)19)20(17,18)16(5)9-14(2,3)4/h6-8H,9H2,1-5H3,(H2,15,19).
What are the key properties of 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide?
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide has a molecular weight of 314.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).