[2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C13H14BrClN2OS2 — CID 24981681

IUPAC[2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClN2OS2/c14-9-3-4-11(10(15)7-9)16-12(18)8-20-13(19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2,(H,16,18)
InChIKeyPGOLJHYYLORZON-UHFFFAOYSA-N
MW393.76 g/mol
LogP4.15
Rot. Bonds3

About [2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 24981681) has the molecular formula C13H14BrClN2OS2 and a molecular weight of 393.76 g/mol. Its IUPAC name is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID24981681
Molecular FormulaC13H14BrClN2OS2
Molecular Weight393.76 g/mol
Exact Mass391.94
IUPAC Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClN2OS2/c14-9-3-4-11(10(15)7-9)16-12(18)8-20-13(19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2,(H,16,18)
InChIKeyPGOLJHYYLORZON-UHFFFAOYSA-N
XLogP4.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 54.15
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-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 24981681) is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)Nc1ccc(Br)cc1Cl.
What is the InChIKey of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is PGOLJHYYLORZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2OS2/c14-9-3-4-11(10(15)7-9)16-12(18)8-20-13(19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2,(H,16,18).
What are the key properties of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 393.76 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 24981681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).