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

C11H12Cl2N2OS2 — CID 2567972

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2N2OS2/c1-15(2)11(17)18-6-10(16)14-9-4-3-7(12)5-8(9)13/h3-5H,6H2,1-2H3,(H,14,16)
InChIKeyUJLZPCLUHVKGSK-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.51
Rot. Bonds3

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

[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 2567972) has the molecular formula C11H12Cl2N2OS2 and a molecular weight of 323.27 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID2567972
Molecular FormulaC11H12Cl2N2OS2
Molecular Weight323.27 g/mol
Exact Mass321.98
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2N2OS2/c1-15(2)11(17)18-6-10(16)14-9-4-3-7(12)5-8(9)13/h3-5H,6H2,1-2H3,(H,14,16)
InChIKeyUJLZPCLUHVKGSK-UHFFFAOYSA-N
XLogP3.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 2567972) is [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is UJLZPCLUHVKGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2OS2/c1-15(2)11(17)18-6-10(16)14-9-4-3-7(12)5-8(9)13/h3-5H,6H2,1-2H3,(H,14,16).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 323.27 g/mol, XLogP of 3.51, 3 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-dimethylcarbamodithioate is sourced from PubChem (CID 2567972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).