2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide

C13H19ClN2O2S2 — CID 104828407

IUPAC2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCC(NS(=O)(=O)c1ccc(C(N)=S)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C13H19ClN2O2S2/c1-8(13(2,3)4)16-20(17,18)9-5-6-10(12(15)19)11(14)7-9/h5-8,16H,1-4H3,(H2,15,19)
InChIKeyHUMKHFFDCKPWPW-UHFFFAOYSA-N
MW334.89 g/mol
LogP2.69
Rot. Bonds4

About 2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide

2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide (PubChem CID 104828407) has the molecular formula C13H19ClN2O2S2 and a molecular weight of 334.89 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide
PubChem CID104828407
Molecular FormulaC13H19ClN2O2S2
Molecular Weight334.89 g/mol
Exact Mass334.06
IUPAC Name2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCC(NS(=O)(=O)c1ccc(C(N)=S)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C13H19ClN2O2S2/c1-8(13(2,3)4)16-20(17,18)9-5-6-10(12(15)19)11(14)7-9/h5-8,16H,1-4H3,(H2,15,19)
InChIKeyHUMKHFFDCKPWPW-UHFFFAOYSA-N
XLogP2.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 52.69
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

3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 106096774
2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 106217499
4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106079126
3,5-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25042571
3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 104827361
5-(3,3-dimethylbutan-2-ylsulfamoyl)-2-hydroxybenzoic acid
CID 104827574
2-chloro-N-(3,3-dimethylbutan-2-yl)pyridine-4-sulfonamide
CID 104828022
3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597826
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
2-chloro-4-[(3-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 114546629
1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide
CID 54332135
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide (CID 104828407) is 2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide is CC(NS(=O)(=O)c1ccc(C(N)=S)c(Cl)c1)C(C)(C)C.
What is the InChIKey of 2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is HUMKHFFDCKPWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S2/c1-8(13(2,3)4)16-20(17,18)9-5-6-10(12(15)19)11(14)7-9/h5-8,16H,1-4H3,(H2,15,19).
What are the key properties of 2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide?
2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 334.89 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 104828407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).