[4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate

C26H21N3O2S — CID 2534015

IUPAC[4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(SC#N)cc3C)c3ccccc3c2=O)cc1C
InChIInChI=1S/C26H21N3O2S/c1-16-8-9-19(12-17(16)2)29-25(30)22-7-5-4-6-21(22)23(26(29)31)14-28-24-11-10-20(32-15-27)13-18(24)3/h4-14,31H,1-3H3/b28-14+
InChIKeyAEZHOUHTJWPDGH-CCVNUDIWSA-N
MW439.54 g/mol
LogP5.95
Rot. Bonds4

About [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate

[4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate (PubChem CID 2534015) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
PubChem CID2534015
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name[4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(SC#N)cc3C)c3ccccc3c2=O)cc1C
InChIInChI=1S/C26H21N3O2S/c1-16-8-9-19(12-17(16)2)29-25(30)22-7-5-4-6-21(22)23(26(29)31)14-28-24-11-10-20(32-15-27)13-18(24)3/h4-14,31H,1-3H3/b28-14+
InChIKeyAEZHOUHTJWPDGH-CCVNUDIWSA-N
XLogP5.95
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate?
The IUPAC name of [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate (CID 2534015) is [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate?
The canonical SMILES for [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate is Cc1ccc(-n2c(O)c(/C=N/c3ccc(SC#N)cc3C)c3ccccc3c2=O)cc1C.
What is the InChIKey of [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate?
The InChIKey is AEZHOUHTJWPDGH-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-16-8-9-19(12-17(16)2)29-25(30)22-7-5-4-6-21(22)23(26(29)31)14-28-24-11-10-20(32-15-27)13-18(24)3/h4-14,31H,1-3H3/b28-14+.
What are the key properties of [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate?
[4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate has a molecular weight of 439.54 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate is sourced from PubChem (CID 2534015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).