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

C18H18N4O3S3 — CID 100606301

IUPACN-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C18H18N4O3S3/c23-16(15-9-5-2-6-10-15)20-17-21-22-18(27-17)28(24,25)19-11-12-26-13-14-7-3-1-4-8-14/h1-10,19H,11-13H2,(H,20,21,23)
InChIKeyLFBNQBNIFGYWEE-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.00
Rot. Bonds9

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

N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100606301) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100606301
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC NameN-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C18H18N4O3S3/c23-16(15-9-5-2-6-10-15)20-17-21-22-18(27-17)28(24,25)19-11-12-26-13-14-7-3-1-4-8-14/h1-10,19H,11-13H2,(H,20,21,23)
InChIKeyLFBNQBNIFGYWEE-UHFFFAOYSA-N
XLogP3.00
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.00
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

N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100725395
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100595328
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
2-chloro-N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100678796
4-methyl-N-[5-[3-(N-methylanilino)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100730574
N-[5-[(4-morpholin-4-ylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100726833
N-[5-[(3,5-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100559170
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133251761
4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100645181

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100606301) is N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)NCCSCc2ccccc2)s1)c1ccccc1.
What is the InChIKey of N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LFBNQBNIFGYWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c23-16(15-9-5-2-6-10-15)20-17-21-22-18(27-17)28(24,25)19-11-12-26-13-14-7-3-1-4-8-14/h1-10,19H,11-13H2,(H,20,21,23).
What are the key properties of N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 434.57 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100606301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).