N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide

C21H20N6OS — CID 176980267

IUPACN,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
SMILESCc1c(-c2cccc(-c3ccccc3)c2)c(C#N)c(SC/C(=N/N)NN)[nH]c1=O
InChIInChI=1S/C21H20N6OS/c1-13-19(16-9-5-8-15(10-16)14-6-3-2-4-7-14)17(11-22)21(25-20(13)28)29-12-18(26-23)27-24/h2-10H,12,23-24H2,1H3,(H,25,28)(H,26,27)
InChIKeyLCBZVXITORXRIK-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.72
Rot. Bonds5

About N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide

N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide (PubChem CID 176980267) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
PubChem CID176980267
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC NameN,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
SMILESCc1c(-c2cccc(-c3ccccc3)c2)c(C#N)c(SC/C(=N/N)NN)[nH]c1=O
InChIInChI=1S/C21H20N6OS/c1-13-19(16-9-5-8-15(10-16)14-6-3-2-4-7-14)17(11-22)21(25-20(13)28)29-12-18(26-23)27-24/h2-10H,12,23-24H2,1H3,(H,25,28)(H,26,27)
InChIKeyLCBZVXITORXRIK-UHFFFAOYSA-N
XLogP2.72
TPSA133.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[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
N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980519
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
N,N'-diamino-2-[[5-cyano-6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-pyrimidin-4-yl]sulfanyl]ethanimidamide
CID 176980414
3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid
CID 176980406
N,N'-diamino-2-[[5-cyano-4-(3,4-dihydro-2H-quinolin-1-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethanimidamide
CID 176980598
5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 139215856
3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid
CID 176980575
2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid
CID 147223090
2-amino-4-[3-(3-hydroxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393913

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The IUPAC name of N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide (CID 176980267) is N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide.
What is the SMILES notation for N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The canonical SMILES for N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide is Cc1c(-c2cccc(-c3ccccc3)c2)c(C#N)c(SC/C(=N/N)NN)[nH]c1=O.
What is the InChIKey of N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The InChIKey is LCBZVXITORXRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-13-19(16-9-5-8-15(10-16)14-6-3-2-4-7-14)17(11-22)21(25-20(13)28)29-12-18(26-23)27-24/h2-10H,12,23-24H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide has a molecular weight of 404.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide is sourced from PubChem (CID 176980267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).