2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate

C26H29N3O2S — CID 46220544

IUPAC2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate
SMILESCc1cccc(CC(NC(=S)NCCOC(=O)c2ccccn2)c2cccc(C)c2C)c1
InChIInChI=1S/C26H29N3O2S/c1-18-8-6-10-21(16-18)17-24(22-11-7-9-19(2)20(22)3)29-26(32)28-14-15-31-25(30)23-12-4-5-13-27-23/h4-13,16,24H,14-15,17H2,1-3H3,(H2,28,29,32)
InChIKeyMAPJHSRZHLTKAP-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.61
Rot. Bonds8

About 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate

2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate (PubChem CID 46220544) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate.

Molecular Properties

Compound Name2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate
PubChem CID46220544
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate
SMILESCc1cccc(CC(NC(=S)NCCOC(=O)c2ccccn2)c2cccc(C)c2C)c1
InChIInChI=1S/C26H29N3O2S/c1-18-8-6-10-21(16-18)17-24(22-11-7-9-19(2)20(22)3)29-26(32)28-14-15-31-25(30)23-12-4-5-13-27-23/h4-13,16,24H,14-15,17H2,1-3H3,(H2,28,29,32)
InChIKeyMAPJHSRZHLTKAP-UHFFFAOYSA-N
XLogP4.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate 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 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate?
The IUPAC name of 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate (CID 46220544) is 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate.
What is the SMILES notation for 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate?
The canonical SMILES for 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate is Cc1cccc(CC(NC(=S)NCCOC(=O)c2ccccn2)c2cccc(C)c2C)c1.
What is the InChIKey of 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate?
The InChIKey is MAPJHSRZHLTKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-18-8-6-10-21(16-18)17-24(22-11-7-9-19(2)20(22)3)29-26(32)28-14-15-31-25(30)23-12-4-5-13-27-23/h4-13,16,24H,14-15,17H2,1-3H3,(H2,28,29,32).
What are the key properties of 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate?
2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate has a molecular weight of 447.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dimethylphenyl)-2-(3-methylphenyl)ethyl]carbamothioylamino]ethyl pyridine-2-carboxylate is sourced from PubChem (CID 46220544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).