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

C13H15N3O2S3 — CID 106998243

IUPAC3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCCc1cscn1
InChIInChI=1S/C13H15N3O2S3/c1-9-6-10(13(14)19)2-3-12(9)21(17,18)16-5-4-11-7-20-8-15-11/h2-3,6-8,16H,4-5H2,1H3,(H2,14,19)
InChIKeyXPTWLFGJKAMZKF-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.61
Rot. Bonds6

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

3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide (PubChem CID 106998243) has the molecular formula C13H15N3O2S3 and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
PubChem CID106998243
Molecular FormulaC13H15N3O2S3
Molecular Weight341.48 g/mol
Exact Mass341.03
IUPAC Name3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCCc1cscn1
InChIInChI=1S/C13H15N3O2S3/c1-9-6-10(13(14)19)2-3-12(9)21(17,18)16-5-4-11-7-20-8-15-11/h2-3,6-8,16H,4-5H2,1H3,(H2,14,19)
InChIKeyXPTWLFGJKAMZKF-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

4-cyano-2-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 103717223
3-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597364
2-bromo-4-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63825604
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
4-amino-2-chloro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 55261418
2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63824301
2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
CID 81276841
4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997804
5-amino-2-ethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63831484
5-amino-2,4-difluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63830560
4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998289
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide (CID 106998243) is 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)NCCc1cscn1.
What is the InChIKey of 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
The InChIKey is XPTWLFGJKAMZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S3/c1-9-6-10(13(14)19)2-3-12(9)21(17,18)16-5-4-11-7-20-8-15-11/h2-3,6-8,16H,4-5H2,1H3,(H2,14,19).
What are the key properties of 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
3-methyl-4-[2-(1,3-thiazol-4-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-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106998243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).