N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide

C22H19N7O2S — CID 176980519

IUPACN,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
SMILESCOc1ccc(-c2cccc(-c3c(C#N)c(SCC(=NN)NN)[nH]c(=O)c3C#N)c2)cc1
InChIInChI=1S/C22H19N7O2S/c1-31-16-7-5-13(6-8-16)14-3-2-4-15(9-14)20-17(10-23)21(30)27-22(18(20)11-24)32-12-19(28-25)29-26/h2-9H,12,25-26H2,1H3,(H,27,30)(H,28,29)
InChIKeyDYKOORIDBRNSJO-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.29
Rot. Bonds6

About N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide

N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide (PubChem CID 176980519) has the molecular formula C22H19N7O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
PubChem CID176980519
Molecular FormulaC22H19N7O2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC NameN,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
SMILESCOc1ccc(-c2cccc(-c3c(C#N)c(SCC(=NN)NN)[nH]c(=O)c3C#N)c2)cc1
InChIInChI=1S/C22H19N7O2S/c1-31-16-7-5-13(6-8-16)14-3-2-4-15(9-14)20-17(10-23)21(30)27-22(18(20)11-24)32-12-19(28-25)29-26/h2-9H,12,25-26H2,1H3,(H,27,30)(H,28,29)
InChIKeyDYKOORIDBRNSJO-UHFFFAOYSA-N
XLogP2.29
TPSA166.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980267
N,N'-diamino-2-[[5-chloro-3-cyano-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980408
N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980251
2-amino-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393882
methyl 4-[3-[3-cyano-2-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]sulfanyl-6-oxo-1H-pyridin-4-yl]phenyl]piperazine-1-carboxylate
CID 176980335
N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980610
4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980514
2-amino-4-[3-[(3-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394393
2-amino-4-[3-(3-hydroxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393913
4-(4-methoxyphenyl)-2-oxo-6-phenacylsulfanyl-1H-pyridine-3-carbonitrile
CID 3911000
2-amino-4-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395911
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
CID 163326073

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The IUPAC name of N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide (CID 176980519) is N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide.
What is the SMILES notation for N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The canonical SMILES for N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide is COc1ccc(-c2cccc(-c3c(C#N)c(SCC(=NN)NN)[nH]c(=O)c3C#N)c2)cc1.
What is the InChIKey of N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The InChIKey is DYKOORIDBRNSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S/c1-31-16-7-5-13(6-8-16)14-3-2-4-15(9-14)20-17(10-23)21(30)27-22(18(20)11-24)32-12-19(28-25)29-26/h2-9H,12,25-26H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide has a molecular weight of 445.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide is sourced from PubChem (CID 176980519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).