4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide

C12H17ClN2O4S2 — CID 80695694

IUPAC4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide
SMILESCOCCOCCNS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C12H17ClN2O4S2/c1-18-6-7-19-5-4-15-21(16,17)11-8-9(12(14)20)2-3-10(11)13/h2-3,8,15H,4-7H2,1H3,(H2,14,20)
InChIKeyMFGDJQXGZTYGGZ-UHFFFAOYSA-N
MW352.87 g/mol
LogP0.92
Rot. Bonds9

About 4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide

4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide (PubChem CID 80695694) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide
PubChem CID80695694
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Name4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide
SMILESCOCCOCCNS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C12H17ClN2O4S2/c1-18-6-7-19-5-4-15-21(16,17)11-8-9(12(14)20)2-3-10(11)13/h2-3,8,15H,4-7H2,1H3,(H2,14,20)
InChIKeyMFGDJQXGZTYGGZ-UHFFFAOYSA-N
XLogP0.92
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxybutylsulfamoyl)benzenecarbothioamide
CID 80704137
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
CID 80704800
2-chloro-N-[2-(2-methoxyethoxy)ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 86989290
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
5-bromo-2-chloro-N-(2-methoxyethyl)benzenesulfonamide
CID 68631708
4-chloro-3-(dimethylsulfamoyl)-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 55685378
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80695861
4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide
CID 80704211
2-hydroxy-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 81241088
4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872668

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide (CID 80695694) is 4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide is COCCOCCNS(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide?
The InChIKey is MFGDJQXGZTYGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-18-6-7-19-5-4-15-21(16,17)11-8-9(12(14)20)2-3-10(11)13/h2-3,8,15H,4-7H2,1H3,(H2,14,20).
What are the key properties of 4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide?
4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide has a molecular weight of 352.87 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 80695694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).