2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide

C22H18N6OS2 — CID 143568436

IUPAC2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide
SMILESN#Cc1c(-c2cccs2)cc(-c2cccs2)nc1OC(/C(N)=N/NN)c1ccccc1
InChIInChI=1S/C22H18N6OS2/c23-13-16-15(18-8-4-10-30-18)12-17(19-9-5-11-31-19)26-22(16)29-20(21(24)27-28-25)14-6-2-1-3-7-14/h1-12,20,28H,25H2,(H2,24,27)
InChIKeyUTUJDUJGLWVQTI-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.27
Rot. Bonds7

About 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide

2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide (PubChem CID 143568436) has the molecular formula C22H18N6OS2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide
PubChem CID143568436
Molecular FormulaC22H18N6OS2
Molecular Weight446.56 g/mol
Exact Mass446.10
IUPAC Name2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide
SMILESN#Cc1c(-c2cccs2)cc(-c2cccs2)nc1OC(/C(N)=N/NN)c1ccccc1
InChIInChI=1S/C22H18N6OS2/c23-13-16-15(18-8-4-10-30-18)12-17(19-9-5-11-31-19)26-22(16)29-20(21(24)27-28-25)14-6-2-1-3-7-14/h1-12,20,28H,25H2,(H2,24,27)
InChIKeyUTUJDUJGLWVQTI-UHFFFAOYSA-N
XLogP4.27
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide?
The IUPAC name of 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide (CID 143568436) is 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide?
The canonical SMILES for 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide is N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1OC(/C(N)=N/NN)c1ccccc1.
What is the InChIKey of 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide?
The InChIKey is UTUJDUJGLWVQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS2/c23-13-16-15(18-8-4-10-30-18)12-17(19-9-5-11-31-19)26-22(16)29-20(21(24)27-28-25)14-6-2-1-3-7-14/h1-12,20,28H,25H2,(H2,24,27).
What are the key properties of 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide?
2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide has a molecular weight of 446.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dithiophen-2-yl-2-pyridinyl)oxy]-N'-hydrazinyl-2-phenylethanimidamide is sourced from PubChem (CID 143568436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).