[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate

C23H20Cl2N2OS2 — CID 11488359

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
SMILESO=C(CSC(=S)N(Cc1ccccc1)Cc1ccccc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H20Cl2N2OS2/c24-19-11-12-21(20(25)13-19)26-22(28)16-30-23(29)27(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13H,14-16H2,(H,26,28)
InChIKeyKPMZQCRLBRJIHT-UHFFFAOYSA-N
MW475.47 g/mol
LogP6.65
Rot. Bonds7

About [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate

[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate (PubChem CID 11488359) has the molecular formula C23H20Cl2N2OS2 and a molecular weight of 475.47 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
PubChem CID11488359
Molecular FormulaC23H20Cl2N2OS2
Molecular Weight475.47 g/mol
Exact Mass474.04
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
SMILESO=C(CSC(=S)N(Cc1ccccc1)Cc1ccccc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H20Cl2N2OS2/c24-19-11-12-21(20(25)13-19)26-22(28)16-30-23(29)27(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13H,14-16H2,(H,26,28)
InChIKeyKPMZQCRLBRJIHT-UHFFFAOYSA-N
XLogP6.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate with MolForge

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

Launch Full Analysis

Related Compounds

3-[benzyl(methyl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 109020669
N'-benzyl-N-(2,4-dichlorophenyl)-N'-(2-hydroxyethyl)oxamide
CID 108502823
N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316337
N-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-phenylpropanamide
CID 113001262
N-(2,4-dichlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 26589848
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 44665600
(Z)-2-cyano-3-(dibenzylamino)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828890
1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3995942
3-benzyl-N-(2,4-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 4210205
N-(2,4-dichlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467411
N-(2,4-dichlorophenyl)propanamide
CID 923083
N-(2,4-dichlorophenyl)-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 4306976

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate (CID 11488359) is [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate is O=C(CSC(=S)N(Cc1ccccc1)Cc1ccccc1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
The InChIKey is KPMZQCRLBRJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2OS2/c24-19-11-12-21(20(25)13-19)26-22(28)16-30-23(29)27(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13H,14-16H2,(H,26,28).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate has a molecular weight of 475.47 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate is sourced from PubChem (CID 11488359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).