4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide

C19H19Cl2N5O2S — CID 90179240

IUPAC4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide
SMILES[H]/N=C/N=C(\N)c1sc(N2CCOC(CCO)C2)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N5O2S/c20-11-1-2-13(15(21)7-11)16-14(8-22)19(29-17(16)18(24)25-10-23)26-4-6-28-12(9-26)3-5-27/h1-2,7,10,12,27H,3-6,9H2,(H3,23,24,25)
InChIKeyNXCGEEZEESALMD-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.49
Rot. Bonds6

About 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide

4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide (PubChem CID 90179240) has the molecular formula C19H19Cl2N5O2S and a molecular weight of 452.37 g/mol. Its IUPAC name is 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide
PubChem CID90179240
Molecular FormulaC19H19Cl2N5O2S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide
SMILES[H]/N=C/N=C(\N)c1sc(N2CCOC(CCO)C2)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N5O2S/c20-11-1-2-13(15(21)7-11)16-14(8-22)19(29-17(16)18(24)25-10-23)26-4-6-28-12(9-26)3-5-27/h1-2,7,10,12,27H,3-6,9H2,(H3,23,24,25)
InChIKeyNXCGEEZEESALMD-UHFFFAOYSA-N
XLogP3.49
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide?
The IUPAC name of 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide (CID 90179240) is 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide.
What is the SMILES notation for 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide?
The canonical SMILES for 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide is [H]/N=C/N=C(\N)c1sc(N2CCOC(CCO)C2)c(C#N)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide?
The InChIKey is NXCGEEZEESALMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O2S/c20-11-1-2-13(15(21)7-11)16-14(8-22)19(29-17(16)18(24)25-10-23)26-4-6-28-12(9-26)3-5-27/h1-2,7,10,12,27H,3-6,9H2,(H3,23,24,25).
What are the key properties of 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide?
4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide has a molecular weight of 452.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide is sourced from PubChem (CID 90179240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).