3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide

C13H15N3O2S3 — CID 63239809

IUPAC3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide
SMILESCc1csc(CCNS(=O)(=O)c2cccc(C(N)=S)c2)n1
InChIInChI=1S/C13H15N3O2S3/c1-9-8-20-12(16-9)5-6-15-21(17,18)11-4-2-3-10(7-11)13(14)19/h2-4,7-8,15H,5-6H2,1H3,(H2,14,19)
InChIKeyWOJIGCFHXLQKNM-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.61
Rot. Bonds6

About 3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide

3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide (PubChem CID 63239809) has the molecular formula C13H15N3O2S3 and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide
PubChem CID63239809
Molecular FormulaC13H15N3O2S3
Molecular Weight341.48 g/mol
Exact Mass341.03
IUPAC Name3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide
SMILESCc1csc(CCNS(=O)(=O)c2cccc(C(N)=S)c2)n1
InChIInChI=1S/C13H15N3O2S3/c1-9-8-20-12(16-9)5-6-15-21(17,18)11-4-2-3-10(7-11)13(14)19/h2-4,7-8,15H,5-6H2,1H3,(H2,14,19)
InChIKeyWOJIGCFHXLQKNM-UHFFFAOYSA-N
XLogP1.61
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110739236
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide
CID 29293837
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63330559
3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide
CID 43552526
2-amino-6-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62058190
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62057704
4-amino-2,6-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 79570352
6-(methylamino)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 63245102
3-methyl-N-[2-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110317603
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 47371845
4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 79203421

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide (CID 63239809) is 3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide is Cc1csc(CCNS(=O)(=O)c2cccc(C(N)=S)c2)n1.
What is the InChIKey of 3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide?
The InChIKey is WOJIGCFHXLQKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S3/c1-9-8-20-12(16-9)5-6-15-21(17,18)11-4-2-3-10(7-11)13(14)19/h2-4,7-8,15H,5-6H2,1H3,(H2,14,19).
What are the key properties of 3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide?
3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide has a molecular weight of 341.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63239809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).