N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H18N4O3S3 — CID 100725395

IUPACN-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(SCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C18H18N4O3S3/c1-13-7-9-15(10-8-13)26-12-11-19-28(24,25)18-22-21-17(27-18)20-16(23)14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,20,21,23)
InChIKeyTWWTYFUHDXQNNJ-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.17
Rot. Bonds8

About N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100725395) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100725395
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC NameN-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(SCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C18H18N4O3S3/c1-13-7-9-15(10-8-13)26-12-11-19-28(24,25)18-22-21-17(27-18)20-16(23)14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,20,21,23)
InChIKeyTWWTYFUHDXQNNJ-UHFFFAOYSA-N
XLogP3.17
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100606301
4-methyl-N-[5-[3-(N-methylanilino)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100730574
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133251761
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100509862
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100558651
N-[5-[2-(3-methoxyphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100555142
4-methyl-N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517994
4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100564543
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100725395) is N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(SCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is TWWTYFUHDXQNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c1-13-7-9-15(10-8-13)26-12-11-19-28(24,25)18-22-21-17(27-18)20-16(23)14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,20,21,23).
What are the key properties of N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 434.57 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100725395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).