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

C25H26N2OS2 — CID 11247546

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
SMILESCc1ccc(NC(=O)CSC(=S)N(Cc2ccccc2)Cc2ccccc2)c(C)c1
InChIInChI=1S/C25H26N2OS2/c1-19-13-14-23(20(2)15-19)26-24(28)18-30-25(29)27(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22/h3-15H,16-18H2,1-2H3,(H,26,28)
InChIKeyCAMNJGYEWKDDOE-UHFFFAOYSA-N
MW434.63 g/mol
LogP5.96
Rot. Bonds7

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

[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate (PubChem CID 11247546) has the molecular formula C25H26N2OS2 and a molecular weight of 434.63 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
PubChem CID11247546
Molecular FormulaC25H26N2OS2
Molecular Weight434.63 g/mol
Exact Mass434.15
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
SMILESCc1ccc(NC(=O)CSC(=S)N(Cc2ccccc2)Cc2ccccc2)c(C)c1
InChIInChI=1S/C25H26N2OS2/c1-19-13-14-23(20(2)15-19)26-24(28)18-30-25(29)27(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22/h3-15H,16-18H2,1-2H3,(H,26,28)
InChIKeyCAMNJGYEWKDDOE-UHFFFAOYSA-N
XLogP5.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-Dimethylanilino)-2-oxoethyl 1-pyrrolidinecarbodithioate
CID 797375
N-(2,4-dimethylphenyl)-N-[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]acetamide
CID 943470
2-[(1-Benzyl-piperidin-4-ylcarbamoyl)-methanesulfinyl]-N-(2,4-dimethyl-phenyl)-acetamide
CID 652698
2-[2-Oxo-2-(4-phenyl-piperazin-1-yl)-ethanesulfinyl]-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 655763
N-2-biphenylyl-2-[(2-methylbenzyl)thio]acetamide
CID 893736
2,2'-thiobis[N-(2-methylphenyl)acetamide]
CID 2088601
2-benzylsulfanyl-N-(2-phenylphenyl)propanamide
CID 2942740
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 24982922
N-[4-[[(4-ethylphenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]acetamide
CID 44534227
4-amino-3-methyl-N-(4-phenylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3430275
[2-(3-cyanoanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
CID 11270404
2-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 733615

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate (CID 11247546) is [2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate is Cc1ccc(NC(=O)CSC(=S)N(Cc2ccccc2)Cc2ccccc2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
The InChIKey is CAMNJGYEWKDDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS2/c1-19-13-14-23(20(2)15-19)26-24(28)18-30-25(29)27(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22/h3-15H,16-18H2,1-2H3,(H,26,28).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate?
[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate has a molecular weight of 434.63 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate is sourced from PubChem (CID 11247546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).