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

C12H13N3O2S3 — CID 29294145

IUPAC2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide
SMILESCc1cnc(NS(=O)(=O)Cc2ccccc2C(N)=S)s1
InChIInChI=1S/C12H13N3O2S3/c1-8-6-14-12(19-8)15-20(16,17)7-9-4-2-3-5-10(9)11(13)18/h2-6H,7H2,1H3,(H2,13,18)(H,14,15)
InChIKeyNPHXOKNUTBZNPB-UHFFFAOYSA-N
MW327.46 g/mol
LogP2.03
Rot. Bonds5

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

2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide (PubChem CID 29294145) has the molecular formula C12H13N3O2S3 and a molecular weight of 327.46 g/mol. Its IUPAC name is 2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide
PubChem CID29294145
Molecular FormulaC12H13N3O2S3
Molecular Weight327.46 g/mol
Exact Mass327.02
IUPAC Name2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide
SMILESCc1cnc(NS(=O)(=O)Cc2ccccc2C(N)=S)s1
InChIInChI=1S/C12H13N3O2S3/c1-8-6-14-12(19-8)15-20(16,17)7-9-4-2-3-5-10(9)11(13)18/h2-6H,7H2,1H3,(H2,13,18)(H,14,15)
InChIKeyNPHXOKNUTBZNPB-UHFFFAOYSA-N
XLogP2.03
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 52.03
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

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide
CID 43547743
2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 63563743
2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 60808191
2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide
CID 28978442
4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzenecarbothioamide
CID 29052014
2-[(2-carbamothioylphenyl)methylsulfonylamino]acetamide
CID 28518424
2-amino-N-(5-methyl-1,3-thiazol-2-yl)ethanesulfonamide
CID 16791654
N-(5-methyl-1,3-thiazol-2-yl)propane-1-sulfonamide
CID 60640161
2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
CID 43310613
2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 63960014
2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 60890834
2-[(2-carbamothioylphenyl)methylsulfonyl-methylamino]-N-methylacetamide
CID 43375339

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide (CID 29294145) is 2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide is Cc1cnc(NS(=O)(=O)Cc2ccccc2C(N)=S)s1.
What is the InChIKey of 2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide?
The InChIKey is NPHXOKNUTBZNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S3/c1-8-6-14-12(19-8)15-20(16,17)7-9-4-2-3-5-10(9)11(13)18/h2-6H,7H2,1H3,(H2,13,18)(H,14,15).
What are the key properties of 2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide?
2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide has a molecular weight of 327.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 29294145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).