N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide

C12H12N4OS3 — CID 2968297

IUPACN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide
SMILESC=CCSc1nnc(NC(=O)CSc2ccccn2)s1
InChIInChI=1S/C12H12N4OS3/c1-2-7-18-12-16-15-11(20-12)14-9(17)8-19-10-5-3-4-6-13-10/h2-6H,1,7-8H2,(H,14,15,17)
InChIKeyCTYVAXHEHSTSAN-UHFFFAOYSA-N
MW324.46 g/mol
LogP2.94
Rot. Bonds7

About N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide

N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide (PubChem CID 2968297) has the molecular formula C12H12N4OS3 and a molecular weight of 324.46 g/mol. Its IUPAC name is N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide
PubChem CID2968297
Molecular FormulaC12H12N4OS3
Molecular Weight324.46 g/mol
Exact Mass324.02
IUPAC NameN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide
SMILESC=CCSc1nnc(NC(=O)CSc2ccccn2)s1
InChIInChI=1S/C12H12N4OS3/c1-2-7-18-12-16-15-11(20-12)14-9(17)8-19-10-5-3-4-6-13-10/h2-6H,1,7-8H2,(H,14,15,17)
InChIKeyCTYVAXHEHSTSAN-UHFFFAOYSA-N
XLogP2.94
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 51370546
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8003941
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17137269
2-[(4-methylphenyl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 92507887
N-[1-(2-phenylethyl)pyrazol-4-yl]-N'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 95744584
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791755

Frequently Asked Questions

What is the IUPAC name of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide (CID 2968297) is N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide is C=CCSc1nnc(NC(=O)CSc2ccccn2)s1.
What is the InChIKey of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is CTYVAXHEHSTSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS3/c1-2-7-18-12-16-15-11(20-12)14-9(17)8-19-10-5-3-4-6-13-10/h2-6H,1,7-8H2,(H,14,15,17).
What are the key properties of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide?
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 324.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 2968297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).