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

C18H20N6OS — CID 176980251

IUPACN,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
SMILESCc1c(-c2cccc(C3CC3)c2)c(C#N)c(SC/C(=N/N)NN)[nH]c1=O
InChIInChI=1S/C18H20N6OS/c1-10-16(13-4-2-3-12(7-13)11-5-6-11)14(8-19)18(22-17(10)25)26-9-15(23-20)24-21/h2-4,7,11H,5-6,9,20-21H2,1H3,(H,22,25)(H,23,24)
InChIKeyIIJLDYNYTYHLFA-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.93
Rot. Bonds5

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

N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide (PubChem CID 176980251) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
PubChem CID176980251
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC NameN,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
SMILESCc1c(-c2cccc(C3CC3)c2)c(C#N)c(SC/C(=N/N)NN)[nH]c1=O
InChIInChI=1S/C18H20N6OS/c1-10-16(13-4-2-3-12(7-13)11-5-6-11)14(8-19)18(22-17(10)25)26-9-15(23-20)24-21/h2-4,7,11H,5-6,9,20-21H2,1H3,(H,22,25)(H,23,24)
InChIKeyIIJLDYNYTYHLFA-UHFFFAOYSA-N
XLogP1.93
TPSA133.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.93
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-[[3-cyano-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980267
N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980519
N,N'-diamino-2-[[5-chloro-3-cyano-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980408
4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980514
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
4-(3-cyclobutylphenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 136770360
5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 139215856
3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid
CID 176980406
2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile
CID 170095811
3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile
CID 136691905

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The IUPAC name of N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide (CID 176980251) is N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide.
What is the SMILES notation for N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The canonical SMILES for N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide is Cc1c(-c2cccc(C3CC3)c2)c(C#N)c(SC/C(=N/N)NN)[nH]c1=O.
What is the InChIKey of N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The InChIKey is IIJLDYNYTYHLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-10-16(13-4-2-3-12(7-13)11-5-6-11)14(8-19)18(22-17(10)25)26-9-15(23-20)24-21/h2-4,7,11H,5-6,9,20-21H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide has a molecular weight of 368.47 g/mol, XLogP of 1.93, 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-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide is sourced from PubChem (CID 176980251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).