2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile

C22H16FN3OS — CID 44591659

IUPAC2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FN3OS/c1-27-16-9-5-13(6-10-16)19-17(11-24)21(26)18(12-25)22(28-2)20(19)14-3-7-15(23)8-4-14/h3-10H,26H2,1-2H3
InChIKeyCMRWIWYLOJTETA-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.22
Rot. Bonds4

About 2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile

2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile (PubChem CID 44591659) has the molecular formula C22H16FN3OS and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
PubChem CID44591659
Molecular FormulaC22H16FN3OS
Molecular Weight389.46 g/mol
Exact Mass389.10
IUPAC Name2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FN3OS/c1-27-16-9-5-13(6-10-16)19-17(11-24)21(26)18(12-25)22(28-2)20(19)14-3-7-15(23)8-4-14/h3-10H,26H2,1-2H3
InChIKeyCMRWIWYLOJTETA-UHFFFAOYSA-N
XLogP5.22
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile (CID 44591659) is 2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is CMRWIWYLOJTETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3OS/c1-27-16-9-5-13(6-10-16)19-17(11-24)21(26)18(12-25)22(28-2)20(19)14-3-7-15(23)8-4-14/h3-10H,26H2,1-2H3.
What are the key properties of 2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 389.46 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 44591659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).