5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

C11H9BrN4OS2 — CID 18075092

IUPAC5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)c2cncc(Br)c2)s1
InChIInChI=1S/C11H9BrN4OS2/c1-2-3-18-11-16-15-10(19-11)14-9(17)7-4-8(12)6-13-5-7/h2,4-6H,1,3H2,(H,14,15,17)
InChIKeyQRGKIEQMEOXDPZ-UHFFFAOYSA-N
MW357.26 g/mol
LogP3.23
Rot. Bonds5

About 5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (PubChem CID 18075092) has the molecular formula C11H9BrN4OS2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
PubChem CID18075092
Molecular FormulaC11H9BrN4OS2
Molecular Weight357.26 g/mol
Exact Mass355.94
IUPAC Name5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)c2cncc(Br)c2)s1
InChIInChI=1S/C11H9BrN4OS2/c1-2-3-18-11-16-15-10(19-11)14-9(17)7-4-8(12)6-13-5-7/h2,4-6H,1,3H2,(H,14,15,17)
InChIKeyQRGKIEQMEOXDPZ-UHFFFAOYSA-N
XLogP3.23
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 53.23
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

ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993207
5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 4842058
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155528394
3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697306
3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 18848963
3-methyl-4-nitro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8003929
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-bromopyridine-3-carboxamide
CID 18075084
2-chloro-5-(diethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4787976
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100693594
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 5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (CID 18075092) is 5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is C=CCSc1nnc(NC(=O)c2cncc(Br)c2)s1.
What is the InChIKey of 5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is QRGKIEQMEOXDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4OS2/c1-2-3-18-11-16-15-10(19-11)14-9(17)7-4-8(12)6-13-5-7/h2,4-6H,1,3H2,(H,14,15,17).
What are the key properties of 5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 357.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 18075092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).