2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile

C20H15N4OS+ — CID 6962416

IUPAC2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH+]c(SCc2ccccc2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C20H14N4OS/c21-10-16-18(14-6-8-15(25)9-7-14)17(11-22)20(24-19(16)23)26-12-13-4-2-1-3-5-13/h1-9,25H,12H2,(H2,23,24)/p+1
InChIKeyIFPNWUPLRFRCRO-UHFFFAOYSA-O
MW359.43 g/mol
LogP3.49
Rot. Bonds4

About 2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile

2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile (PubChem CID 6962416) has the molecular formula C20H15N4OS+ and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile
PubChem CID6962416
Molecular FormulaC20H15N4OS+
Molecular Weight359.43 g/mol
Exact Mass359.10
IUPAC Name2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH+]c(SCc2ccccc2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C20H14N4OS/c21-10-16-18(14-6-8-15(25)9-7-14)17(11-22)20(24-19(16)23)26-12-13-4-2-1-3-5-13/h1-9,25H,12H2,(H2,23,24)/p+1
InChIKeyIFPNWUPLRFRCRO-UHFFFAOYSA-O
XLogP3.49
TPSA107.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(4-hydroxyphenyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 3603324
2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile
CID 6966118
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile
CID 6920533
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371
2-amino-4-benzyl-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 7650037
2-benzylsulfanyl-4-methylpyridine-3-carbonitrile
CID 5213146
2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide
CID 7046390
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
CID 1076770
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6942584
2-amino-6-benzylsulfanyl-4-(3-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 28621968

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile (CID 6962416) is 2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile is N#Cc1c(N)[nH+]c(SCc2ccccc2)c(C#N)c1-c1ccc(O)cc1.
What is the InChIKey of 2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is IFPNWUPLRFRCRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14N4OS/c21-10-16-18(14-6-8-15(25)9-7-14)17(11-22)20(24-19(16)23)26-12-13-4-2-1-3-5-13/h1-9,25H,12H2,(H2,23,24)/p+1.
What are the key properties of 2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile?
2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 6962416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).