4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide

C11H11N3O2S3 — CID 29052014

IUPAC4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide
SMILESCc1cnc(NS(=O)(=O)c2ccc(C(N)=S)cc2)s1
InChIInChI=1S/C11H11N3O2S3/c1-7-6-13-11(18-7)14-19(15,16)9-4-2-8(3-5-9)10(12)17/h2-6H,1H3,(H2,12,17)(H,13,14)
InChIKeyYFLBCHGRBPSWRN-UHFFFAOYSA-N
MW313.43 g/mol
LogP1.89
Rot. Bonds4

About 4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide

4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 29052014) has the molecular formula C11H11N3O2S3 and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide
PubChem CID29052014
Molecular FormulaC11H11N3O2S3
Molecular Weight313.43 g/mol
Exact Mass313.00
IUPAC Name4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide
SMILESCc1cnc(NS(=O)(=O)c2ccc(C(N)=S)cc2)s1
InChIInChI=1S/C11H11N3O2S3/c1-7-6-13-11(18-7)14-19(15,16)9-4-2-8(3-5-9)10(12)17/h2-6H,1H3,(H2,12,17)(H,13,14)
InChIKeyYFLBCHGRBPSWRN-UHFFFAOYSA-N
XLogP1.89
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.89
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

6-amino-N-(5-methyl-1,3-thiazol-2-yl)pyridine-3-sulfonamide
CID 62145030
4-(ethylaminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 60822034
4-(methylaminomethyl)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 54922138
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920069
4-[2-(methylamino)ethyl]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 106061084
4-cyano-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 106919709
N-(5-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 35523329
4-[(4-methyl-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 30053774
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997793
3-(aminomethyl)-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 106060889
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 79044434
4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 28893727

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide (CID 29052014) is 4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide is Cc1cnc(NS(=O)(=O)c2ccc(C(N)=S)cc2)s1.
What is the InChIKey of 4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is YFLBCHGRBPSWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S3/c1-7-6-13-11(18-7)14-19(15,16)9-4-2-8(3-5-9)10(12)17/h2-6H,1H3,(H2,12,17)(H,13,14).
What are the key properties of 4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide?
4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 313.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 29052014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).