4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane

C20H24Cl2FN5OS — CID 143914710

IUPAC4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane
SMILESCC.CF.[H]/N=C/N=C(\N)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N5OS.C2H6.CH3F/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16(22)23-9-21;2*1-2/h1-2,7,9H,3-6H2,(H3,21,22,23);1-2H3;1H3
InChIKeyMOQVJOXDENGUQO-UHFFFAOYSA-N
MW472.42 g/mol
LogP5.35
Rot. Bonds4

About 4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane

4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane (PubChem CID 143914710) has the molecular formula C20H24Cl2FN5OS and a molecular weight of 472.42 g/mol. Its IUPAC name is 4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane.

Molecular Properties

Compound Name4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane
PubChem CID143914710
Molecular FormulaC20H24Cl2FN5OS
Molecular Weight472.42 g/mol
Exact Mass471.11
IUPAC Name4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane
SMILESCC.CF.[H]/N=C/N=C(\N)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N5OS.C2H6.CH3F/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16(22)23-9-21;2*1-2/h1-2,7,9H,3-6H2,(H3,21,22,23);1-2H3;1H3
InChIKeyMOQVJOXDENGUQO-UHFFFAOYSA-N
XLogP5.35
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide
CID 90179240
4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide
CID 90179244
5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 86640157
CID 89121331
CID 89121331
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(N'-methanimidoylcarbamimidoyl)thiophen-2-yl]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 91148261
4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide
CID 143838338
1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea
CID 68639607
3-(2-chloro-4-methylphenyl)-4-cyano-N-(2-hydroxyethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 143838341
4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 143838353
4-(2,4-dichlorophenyl)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 68529304
N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 143838312
4-cyano-3-[3-(hydroxyamino)phenyl]-5-morpholin-4-ylthiophene-2-carboxamide
CID 118501136

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane?
The IUPAC name of 4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane (CID 143914710) is 4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane.
What is the SMILES notation for 4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane?
The canonical SMILES for 4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane is CC.CF.[H]/N=C/N=C(\N)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane?
The InChIKey is MOQVJOXDENGUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5OS.C2H6.CH3F/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16(22)23-9-21;2*1-2/h1-2,7,9H,3-6H2,(H3,21,22,23);1-2H3;1H3.
What are the key properties of 4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane?
4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane has a molecular weight of 472.42 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane is sourced from PubChem (CID 143914710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).