7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

C18H15NOS2 — CID 154627995

IUPAC7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCc1cc(C)c(-n2c3ccsc3c3sc(C=O)cc32)c(C)c1
InChIInChI=1S/C18H15NOS2/c1-10-6-11(2)16(12(3)7-10)19-14-4-5-21-17(14)18-15(19)8-13(9-20)22-18/h4-9H,1-3H3
InChIKeyKJEMRZFDNKTCFV-UHFFFAOYSA-N
MW325.46 g/mol
LogP5.64
Rot. Bonds2

About 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (PubChem CID 154627995) has the molecular formula C18H15NOS2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
PubChem CID154627995
Molecular FormulaC18H15NOS2
Molecular Weight325.46 g/mol
Exact Mass325.06
IUPAC Name7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCc1cc(C)c(-n2c3ccsc3c3sc(C=O)cc32)c(C)c1
InChIInChI=1S/C18H15NOS2/c1-10-6-11(2)16(12(3)7-10)19-14-4-5-21-17(14)18-15(19)8-13(9-20)22-18/h4-9H,1-3H3
InChIKeyKJEMRZFDNKTCFV-UHFFFAOYSA-N
XLogP5.64
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde 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 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The IUPAC name of 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (CID 154627995) is 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.
What is the SMILES notation for 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The canonical SMILES for 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is Cc1cc(C)c(-n2c3ccsc3c3sc(C=O)cc32)c(C)c1.
What is the InChIKey of 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The InChIKey is KJEMRZFDNKTCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS2/c1-10-6-11(2)16(12(3)7-10)19-14-4-5-21-17(14)18-15(19)8-13(9-20)22-18/h4-9H,1-3H3.
What are the key properties of 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde has a molecular weight of 325.46 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is sourced from PubChem (CID 154627995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).