N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C15H20N4O3S3 — CID 100595328

IUPACN-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(C)cc2)s1
InChIInChI=1S/C15H20N4O3S3/c1-3-13(20)17-14-18-19-15(24-14)25(21,22)16-8-9-23-10-12-6-4-11(2)5-7-12/h4-7,16H,3,8-10H2,1-2H3,(H,17,18,20)
InChIKeyPUCHVXUAXICNFZ-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.41
Rot. Bonds9

About N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100595328) has the molecular formula C15H20N4O3S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100595328
Molecular FormulaC15H20N4O3S3
Molecular Weight400.55 g/mol
Exact Mass400.07
IUPAC NameN-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(C)cc2)s1
InChIInChI=1S/C15H20N4O3S3/c1-3-13(20)17-14-18-19-15(24-14)25(21,22)16-8-9-23-10-12-6-4-11(2)5-7-12/h4-7,16H,3,8-10H2,1-2H3,(H,17,18,20)
InChIKeyPUCHVXUAXICNFZ-UHFFFAOYSA-N
XLogP2.41
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.41
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-benzylsulfanylethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100606301
N-[5-(ethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100748256
N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100725395
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100735030
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 7920080
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
N-[5-(3-naphthalen-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100760488
3-benzylsulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100556333
4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100564543
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-[(2,6-difluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100558951
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100568826

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 100595328) is N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(C)cc2)s1.
What is the InChIKey of N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is PUCHVXUAXICNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S3/c1-3-13(20)17-14-18-19-15(24-14)25(21,22)16-8-9-23-10-12-6-4-11(2)5-7-12/h4-7,16H,3,8-10H2,1-2H3,(H,17,18,20).
What are the key properties of N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[2-[(4-methylphenyl)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 400.55 g/mol, XLogP of 2.41, 9 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)methylsulfanyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100595328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).