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'}

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Related Compounds

2-acetamidoethyl pyridine-2-carboxylate
CID 141131382
2-(methylamino)ethyl pyridine-2-carboxylate
CID 23103066
N-[(3-methylphenyl)methyl]-N-propan-2-ylpyridine-2-carboxamide
CID 50971930
ethyl pyridine-2-carboxylate
CID 17307
2-trimethoxysilylethyl pyridine-2-carboxylate
CID 68835998
[1-(2-methoxy-3,4-dimethylphenyl)-2-(3-methylphenyl)ethyl]hydrazine
CID 103435882
[2,4,6-trimethyl-3-(pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 7866588
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] pyridine-2-carboxylate
CID 7776240
N-ethyl-1-(2-methylphenyl)-2-(3-methylphenyl)ethanamine
CID 55025976
3-(3-methylphenyl)-2-pyridin-2-ylpropan-1-amine
CID 82080996
[2-(3-methylphenyl)-1-(2-propoxyphenyl)ethyl]hydrazine
CID 105208882
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] pyridine-2-carboxylate
CID 7477161

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).