6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate

C16H11N4OS- — CID 58739399

IUPAC6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate
SMILESC=CCOc1ccc(-c2c(C#N)c(N)nc([S-])c2C#N)cc1
InChIInChI=1S/C16H12N4OS/c1-2-7-21-11-5-3-10(4-6-11)14-12(8-17)15(19)20-16(22)13(14)9-18/h2-6H,1,7H2,(H3,19,20,22)/p-1
InChIKeyGELIIFLRCRFLTJ-UHFFFAOYSA-M
MW307.36 g/mol
LogP2.54
Rot. Bonds4

About 6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate

6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate (PubChem CID 58739399) has the molecular formula C16H11N4OS- and a molecular weight of 307.36 g/mol. Its IUPAC name is 6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate.

Molecular Properties

Compound Name6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate
PubChem CID58739399
Molecular FormulaC16H11N4OS-
Molecular Weight307.36 g/mol
Exact Mass307.07
IUPAC Name6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate
SMILESC=CCOc1ccc(-c2c(C#N)c(N)nc([S-])c2C#N)cc1
InChIInChI=1S/C16H12N4OS/c1-2-7-21-11-5-3-10(4-6-11)14-12(8-17)15(19)20-16(22)13(14)9-18/h2-6H,1,7H2,(H3,19,20,22)/p-1
InChIKeyGELIIFLRCRFLTJ-UHFFFAOYSA-M
XLogP2.54
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739729
methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate
CID 58739929
2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739394
2-amino-4-(4-methoxyphenyl)-5-(2-methylpropyl)-6-prop-2-enoxypyridine-3-carbonitrile
CID 25180166
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
2-amino-5,6-dimethyl-4-(4-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 4633632
2-amino-4-(4-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile
CID 660824
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-amino-6-(2-cyanoethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 169151815
2-amino-4-(4-ethoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636159
2-amino-6-(4-bromophenyl)-4-(4-ethoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3341395
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849

Frequently Asked Questions

What is the IUPAC name of 6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate?
The IUPAC name of 6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate (CID 58739399) is 6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate.
What is the SMILES notation for 6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate?
The canonical SMILES for 6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate is C=CCOc1ccc(-c2c(C#N)c(N)nc([S-])c2C#N)cc1.
What is the InChIKey of 6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate?
The InChIKey is GELIIFLRCRFLTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N4OS/c1-2-7-21-11-5-3-10(4-6-11)14-12(8-17)15(19)20-16(22)13(14)9-18/h2-6H,1,7H2,(H3,19,20,22)/p-1.
What are the key properties of 6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate?
6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate has a molecular weight of 307.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate is sourced from PubChem (CID 58739399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).