2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride

C7H4ClN3S — CID 162323947

IUPAC2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride
SMILESCl.N#Cc1c[nH]c(=S)c(C#N)c1
InChIInChI=1S/C7H3N3S.ClH/c8-2-5-1-6(3-9)7(11)10-4-5;/h1,4H,(H,10,11);1H
InChIKeySJJDZFWUKDFNDJ-UHFFFAOYSA-N
MW197.65 g/mol
LogP1.91
Rot. Bonds

About 2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride

2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride (PubChem CID 162323947) has the molecular formula C7H4ClN3S and a molecular weight of 197.65 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride.

Molecular Properties

Compound Name2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride
PubChem CID162323947
Molecular FormulaC7H4ClN3S
Molecular Weight197.65 g/mol
Exact Mass196.98
IUPAC Name2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride
SMILESCl.N#Cc1c[nH]c(=S)c(C#N)c1
InChIInChI=1S/C7H3N3S.ClH/c8-2-5-1-6(3-9)7(11)10-4-5;/h1,4H,(H,10,11);1H
InChIKeySJJDZFWUKDFNDJ-UHFFFAOYSA-N
XLogP1.91
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.65
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 130851780
6-methyl-4-sulfanylidene-1H-pyridine-3-carbonitrile
CID 118804889
4-fluoro-6-sulfanylidene-1H-pyridine-3-carbonitrile
CID 123410275
2-bromobenzene-1,3,5-tricarbonitrile
CID 12575939
2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 14795337
sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 22351751
2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile
CID 22351674
benzene-1,2,4,5-tetracarbonitrile
CID 12838
5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 143194392
6-ethyl-5-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 819711
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 170466063

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride?
The IUPAC name of 2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride (CID 162323947) is 2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride.
What is the SMILES notation for 2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride?
The canonical SMILES for 2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride is Cl.N#Cc1c[nH]c(=S)c(C#N)c1.
What is the InChIKey of 2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride?
The InChIKey is SJJDZFWUKDFNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3S.ClH/c8-2-5-1-6(3-9)7(11)10-4-5;/h1,4H,(H,10,11);1H.
What are the key properties of 2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride?
2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride has a molecular weight of 197.65 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;hydrochloride is sourced from PubChem (CID 162323947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).