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

C16H13N3OS — CID 5204833

IUPAC2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2cc(SC)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C16H13N3OS/c1-20-11-5-3-10(4-6-11)12-7-15(21-2)14(9-18)16(19)13(12)8-17/h3-7H,19H2,1-2H3
InChIKeyMLCQTSLXIHHKGE-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.41
Rot. Bonds3

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

2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile (PubChem CID 5204833) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
PubChem CID5204833
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2cc(SC)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C16H13N3OS/c1-20-11-5-3-10(4-6-11)12-7-15(21-2)14(9-18)16(19)13(12)8-17/h3-7H,19H2,1-2H3
InChIKeyMLCQTSLXIHHKGE-UHFFFAOYSA-N
XLogP3.41
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.41
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-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile (CID 5204833) is 2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile is COc1ccc(-c2cc(SC)c(C#N)c(N)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is MLCQTSLXIHHKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-20-11-5-3-10(4-6-11)12-7-15(21-2)14(9-18)16(19)13(12)8-17/h3-7H,19H2,1-2H3.
What are the key properties of 2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile?
2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-6-methylsulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 5204833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).