2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide

C15H11N6O3S+ — CID 7333902

IUPAC2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESN#Cc1cc(C#N)c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH+]c1N
InChIInChI=1S/C15H10N6O3S/c16-6-9-4-10(7-17)15(20-14(9)18)25-8-13(22)19-11-2-1-3-12(5-11)21(23)24/h1-5H,8H2,(H2,18,20)(H,19,22)/p+1
InChIKeyQVRXCUOACWHHTR-UHFFFAOYSA-O
MW355.36 g/mol
LogP1.47
Rot. Bonds5

About 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide

2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 7333902) has the molecular formula C15H11N6O3S+ and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID7333902
Molecular FormulaC15H11N6O3S+
Molecular Weight355.36 g/mol
Exact Mass355.06
IUPAC Name2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESN#Cc1cc(C#N)c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH+]c1N
InChIInChI=1S/C15H10N6O3S/c16-6-9-4-10(7-17)15(20-14(9)18)25-8-13(22)19-11-2-1-3-12(5-11)21(23)24/h1-5H,8H2,(H2,18,20)(H,19,22)/p+1
InChIKeyQVRXCUOACWHHTR-UHFFFAOYSA-O
XLogP1.47
TPSA159.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 6954246
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
2-(2-hydroxyethylsulfanyl)-N-(3-nitrophenyl)acetamide
CID 2938636
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1105343
N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 26561688
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2121761
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 692406
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2668654
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
CID 18905095

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide (CID 7333902) is 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide is N#Cc1cc(C#N)c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH+]c1N.
What is the InChIKey of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is QVRXCUOACWHHTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H10N6O3S/c16-6-9-4-10(7-17)15(20-14(9)18)25-8-13(22)19-11-2-1-3-12(5-11)21(23)24/h1-5H,8H2,(H2,18,20)(H,19,22)/p+1.
What are the key properties of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 355.36 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 7333902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).