N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide

C9H7F4N5OS — CID 162608459

IUPACN'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
SMILESN#Cc1c(SCC(N)=NN)[nH]c(=O)c(F)c1C(F)(F)F
InChIInChI=1S/C9H7F4N5OS/c10-6-5(9(11,12)13)3(1-14)8(17-7(6)19)20-2-4(15)18-16/h2,16H2,(H2,15,18)(H,17,19)
InChIKeyGNCJFQACTCWPOU-UHFFFAOYSA-N
MW309.25 g/mol
LogP0.73
Rot. Bonds3

About N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide

N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide (PubChem CID 162608459) has the molecular formula C9H7F4N5OS and a molecular weight of 309.25 g/mol. Its IUPAC name is N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide.

Molecular Properties

Compound NameN'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
PubChem CID162608459
Molecular FormulaC9H7F4N5OS
Molecular Weight309.25 g/mol
Exact Mass309.03
IUPAC NameN'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
SMILESN#Cc1c(SCC(N)=NN)[nH]c(=O)c(F)c1C(F)(F)F
InChIInChI=1S/C9H7F4N5OS/c10-6-5(9(11,12)13)3(1-14)8(17-7(6)19)20-2-4(15)18-16/h2,16H2,(H2,15,18)(H,17,19)
InChIKeyGNCJFQACTCWPOU-UHFFFAOYSA-N
XLogP0.73
TPSA121.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide with MolForge

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Related Compounds

2-[(4-cyano-1-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-yl)sulfanyl]acetamide
CID 143156835
2-[(3-cyano-5-isocyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]acetic acid
CID 147223090
3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 10014687
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-5-methyl-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980267
3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide
CID 176980247
5-chloro-6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 30772169
N,N'-diamino-2-[[3,5-dicyano-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980519
3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid
CID 135197648
4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 158450436
N,N'-diamino-2-[[3-cyano-4-(3-cyclopropylphenyl)-5-methyl-6-oxo-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980251
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 4737313

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The IUPAC name of N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide (CID 162608459) is N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide.
What is the SMILES notation for N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The canonical SMILES for N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide is N#Cc1c(SCC(N)=NN)[nH]c(=O)c(F)c1C(F)(F)F.
What is the InChIKey of N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The InChIKey is GNCJFQACTCWPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N5OS/c10-6-5(9(11,12)13)3(1-14)8(17-7(6)19)20-2-4(15)18-16/h2,16H2,(H2,15,18)(H,17,19).
What are the key properties of N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide has a molecular weight of 309.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[[3-cyano-5-fluoro-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide is sourced from PubChem (CID 162608459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).