3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C13H10N4OS2 — CID 8697306

IUPAC3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2cccc(C#N)c2)s1
InChIInChI=1S/C13H10N4OS2/c1-2-6-19-13-17-16-12(20-13)15-11(18)10-5-3-4-9(7-10)8-14/h2-5,7H,1,6H2,(H,15,16,18)
InChIKeyZXOZBSPZXJRUCE-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.94
Rot. Bonds5

About 3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 8697306) has the molecular formula C13H10N4OS2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID8697306
Molecular FormulaC13H10N4OS2
Molecular Weight302.38 g/mol
Exact Mass302.03
IUPAC Name3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2cccc(C#N)c2)s1
InChIInChI=1S/C13H10N4OS2/c1-2-6-19-13-17-16-12(20-13)15-11(18)10-5-3-4-9(7-10)8-14/h2-5,7H,1,6H2,(H,15,16,18)
InChIKeyZXOZBSPZXJRUCE-UHFFFAOYSA-N
XLogP2.94
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2635787
2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283574
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
N-(5-amino-1,3,4-thiadiazol-2-yl)-3-cyanobenzamide
CID 79512579
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
N-[5-[2-(3-cyanophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 42667060
5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 18075092
3-methyl-4-nitro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8003929
4-chloro-3-(phenylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100527080
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
5-(furan-2-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 121030121

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 8697306) is 3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2cccc(C#N)c2)s1.
What is the InChIKey of 3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is ZXOZBSPZXJRUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS2/c1-2-6-19-13-17-16-12(20-13)15-11(18)10-5-3-4-9(7-10)8-14/h2-5,7H,1,6H2,(H,15,16,18).
What are the key properties of 3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 302.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 8697306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).