4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide

C12H10Cl2N2O2S3 — CID 80695861

IUPAC4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(S(=O)(=O)NCc2ccc(Cl)s2)c1
InChIInChI=1S/C12H10Cl2N2O2S3/c13-9-3-1-7(12(15)19)5-10(9)21(17,18)16-6-8-2-4-11(14)20-8/h1-5,16H,6H2,(H2,15,19)
InChIKeyVSZDGTSHTYABDA-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.17
Rot. Bonds5

About 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide

4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 80695861) has the molecular formula C12H10Cl2N2O2S3 and a molecular weight of 381.33 g/mol. Its IUPAC name is 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID80695861
Molecular FormulaC12H10Cl2N2O2S3
Molecular Weight381.33 g/mol
Exact Mass379.93
IUPAC Name4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(S(=O)(=O)NCc2ccc(Cl)s2)c1
InChIInChI=1S/C12H10Cl2N2O2S3/c13-9-3-1-7(12(15)19)5-10(9)21(17,18)16-6-8-2-4-11(14)20-8/h1-5,16H,6H2,(H2,15,19)
InChIKeyVSZDGTSHTYABDA-UHFFFAOYSA-N
XLogP3.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chlorothiophen-2-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597414
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456
4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872668
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
CID 80704800
4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
CID 80704137
4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid
CID 79177921
4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-3-fluorobenzenecarbothioamide
CID 63359295
4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide
CID 80695694
4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 80695523
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
3-amino-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 103051563
4-chloro-3-(oxan-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 80696165

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide (CID 80695861) is 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide is NC(=S)c1ccc(Cl)c(S(=O)(=O)NCc2ccc(Cl)s2)c1.
What is the InChIKey of 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is VSZDGTSHTYABDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S3/c13-9-3-1-7(12(15)19)5-10(9)21(17,18)16-6-8-2-4-11(14)20-8/h1-5,16H,6H2,(H2,15,19).
What are the key properties of 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 381.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 80695861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).