4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile

C20H16FN3S — CID 174166225

IUPAC4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
SMILESC/N=C/c1ccc(-c2sc(C)cc2-c2ccc(C#N)c(F)c2)cc1N
InChIInChI=1S/C20H16FN3S/c1-12-7-17(13-3-5-15(10-22)18(21)8-13)20(25-12)14-4-6-16(11-24-2)19(23)9-14/h3-9,11H,23H2,1-2H3/b24-11+
InChIKeyHSXAVDBNXFFNIJ-BHGWPJFGSA-N
MW349.43 g/mol
LogP5.03
Rot. Bonds3

About 4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile

4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174166225) has the molecular formula C20H16FN3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174166225
Molecular FormulaC20H16FN3S
Molecular Weight349.43 g/mol
Exact Mass349.10
IUPAC Name4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
SMILESC/N=C/c1ccc(-c2sc(C)cc2-c2ccc(C#N)c(F)c2)cc1N
InChIInChI=1S/C20H16FN3S/c1-12-7-17(13-3-5-15(10-22)18(21)8-13)20(25-12)14-4-6-16(11-24-2)19(23)9-14/h3-9,11H,23H2,1-2H3/b24-11+
InChIKeyHSXAVDBNXFFNIJ-BHGWPJFGSA-N
XLogP5.03
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166478
4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166217
5-(5-amino-1,2-dimethylimidazol-4-yl)-2-fluorobenzonitrile
CID 107936587
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
2-amino-4-(2-fluorophenyl)benzonitrile
CID 46314173
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166163
4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166644
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile
CID 166907783
2-fluoro-4-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]benzonitrile
CID 19368912
4-(2-ethyl-3-methylphenyl)-2-fluorobenzonitrile
CID 143636725
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile (CID 174166225) is 4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile is C/N=C/c1ccc(-c2sc(C)cc2-c2ccc(C#N)c(F)c2)cc1N.
What is the InChIKey of 4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is HSXAVDBNXFFNIJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H16FN3S/c1-12-7-17(13-3-5-15(10-22)18(21)8-13)20(25-12)14-4-6-16(11-24-2)19(23)9-14/h3-9,11H,23H2,1-2H3/b24-11+.
What are the key properties of 4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 349.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174166225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).