ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate

C25H25N3O3S — CID 22782127

IUPACethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H25N3O3S/c1-4-31-24(30)20-7-9-22(10-8-20)28(16-19-11-13-26-14-12-19)25(32)27-23(29)21-6-5-17(2)18(3)15-21/h5-15H,4,16H2,1-3H3,(H,27,29,32)
InChIKeyWGQLNWCNQYOABT-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.60
Rot. Bonds6

About ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate

ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate (PubChem CID 22782127) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
PubChem CID22782127
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Nameethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H25N3O3S/c1-4-31-24(30)20-7-9-22(10-8-20)28(16-19-11-13-26-14-12-19)25(32)27-23(29)21-6-5-17(2)18(3)15-21/h5-15H,4,16H2,1-3H3,(H,27,29,32)
InChIKeyWGQLNWCNQYOABT-UHFFFAOYSA-N
XLogP4.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23097355
ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23100773
ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782395
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
CID 23101489
ethyl 4-[(2-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23096335
ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
CID 918660
ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
CID 22780966
ethyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23100441
ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630476
ethyl 4-[(5-chloro-2-methoxybenzoyl)carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169679
ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate (CID 22782127) is ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
The InChIKey is WGQLNWCNQYOABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-4-31-24(30)20-7-9-22(10-8-20)28(16-19-11-13-26-14-12-19)25(32)27-23(29)21-6-5-17(2)18(3)15-21/h5-15H,4,16H2,1-3H3,(H,27,29,32).
What are the key properties of ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate?
ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate has a molecular weight of 447.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate is sourced from PubChem (CID 22782127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).