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

C23H19N3O2S — CID 44591657

IUPAC2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-27-16-8-4-14(5-9-16)20-18(12-24)22(26)19(13-25)23(29-3)21(20)15-6-10-17(28-2)11-7-15/h4-11H,26H2,1-3H3
InChIKeyAMBKYDPIBLVIEK-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.09
Rot. Bonds5

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

2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile (PubChem CID 44591657) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
PubChem CID44591657
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-27-16-8-4-14(5-9-16)20-18(12-24)22(26)19(13-25)23(29-3)21(20)15-6-10-17(28-2)11-7-15/h4-11H,26H2,1-3H3
InChIKeyAMBKYDPIBLVIEK-UHFFFAOYSA-N
XLogP5.09
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile (CID 44591657) is 2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is AMBKYDPIBLVIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-27-16-8-4-14(5-9-16)20-18(12-24)22(26)19(13-25)23(29-3)21(20)15-6-10-17(28-2)11-7-15/h4-11H,26H2,1-3H3.
What are the key properties of 2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 401.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-bis(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 44591657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).