4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide

C12H17ClN2O3S2 — CID 80704137

IUPAC4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
SMILESCOCCCCNS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S2/c1-18-7-3-2-6-15-20(16,17)11-8-9(12(14)19)4-5-10(11)13/h4-5,8,15H,2-3,6-7H2,1H3,(H2,14,19)
InChIKeyVSXJXBLQODXALG-UHFFFAOYSA-N
MW336.87 g/mol
LogP1.68
Rot. Bonds8

About 4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide

4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide (PubChem CID 80704137) has the molecular formula C12H17ClN2O3S2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
PubChem CID80704137
Molecular FormulaC12H17ClN2O3S2
Molecular Weight336.87 g/mol
Exact Mass336.04
IUPAC Name4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
SMILESCOCCCCNS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S2/c1-18-7-3-2-6-15-20(16,17)11-8-9(12(14)19)4-5-10(11)13/h4-5,8,15H,2-3,6-7H2,1H3,(H2,14,19)
InChIKeyVSXJXBLQODXALG-UHFFFAOYSA-N
XLogP1.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide
CID 80695694
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
CID 80704800
5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 106053951
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456
3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
CID 81470981
3-(aminomethyl)-2,4-dichloro-N-(5-methoxypentyl)benzenesulfonamide
CID 106092715
4-bromo-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 61073372
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80695861
3-(butylsulfamoyl)-4-chlorobenzoyl chloride
CID 21316600
4-[(2,5-dichlorophenyl)sulfonylamino]butanethioamide
CID 62668104

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide (CID 80704137) is 4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide is COCCCCNS(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide?
The InChIKey is VSXJXBLQODXALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S2/c1-18-7-3-2-6-15-20(16,17)11-8-9(12(14)19)4-5-10(11)13/h4-5,8,15H,2-3,6-7H2,1H3,(H2,14,19).
What are the key properties of 4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide?
4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide has a molecular weight of 336.87 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 80704137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).