2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C15H19N3OS3 — CID 40827786

IUPAC2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCCSc1nnc(NC(=O)CSCc2ccccc2)s1
InChIInChI=1S/C15H19N3OS3/c1-2-3-9-21-15-18-17-14(22-15)16-13(19)11-20-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,16,17,19)
InChIKeyPQPUMXLHTXQZEK-UHFFFAOYSA-N
MW353.54 g/mol
LogP4.30
Rot. Bonds9

About 2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 40827786) has the molecular formula C15H19N3OS3 and a molecular weight of 353.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID40827786
Molecular FormulaC15H19N3OS3
Molecular Weight353.54 g/mol
Exact Mass353.07
IUPAC Name2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCCSc1nnc(NC(=O)CSCc2ccccc2)s1
InChIInChI=1S/C15H19N3OS3/c1-2-3-9-21-15-18-17-14(22-15)16-13(19)11-20-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,16,17,19)
InChIKeyPQPUMXLHTXQZEK-UHFFFAOYSA-N
XLogP4.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 44956963
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17321788
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 5085039
2-benzylsulfanyl-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827744
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 7920080
2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827780
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40833710
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 100754154
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 40827786) is 2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCCSc1nnc(NC(=O)CSCc2ccccc2)s1.
What is the InChIKey of 2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is PQPUMXLHTXQZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS3/c1-2-3-9-21-15-18-17-14(22-15)16-13(19)11-20-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,16,17,19).
What are the key properties of 2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 353.54 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 40827786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).