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

C17H22BrN3O2S2 — CID 25102391

IUPAC[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C17H22BrN3O2S2/c1-12-9-13(18)5-6-14(12)19-15(22)10-20(2)16(23)11-25-17(24)21-7-3-4-8-21/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,22)
InChIKeyWOUSJXCXBZWTIZ-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.27
Rot. Bonds5

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

[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 25102391) has the molecular formula C17H22BrN3O2S2 and a molecular weight of 444.42 g/mol. Its IUPAC name is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID25102391
Molecular FormulaC17H22BrN3O2S2
Molecular Weight444.42 g/mol
Exact Mass443.03
IUPAC Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C17H22BrN3O2S2/c1-12-9-13(18)5-6-14(12)19-15(22)10-20(2)16(23)11-25-17(24)21-7-3-4-8-21/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,22)
InChIKeyWOUSJXCXBZWTIZ-UHFFFAOYSA-N
XLogP3.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 25102391) is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is WOUSJXCXBZWTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S2/c1-12-9-13(18)5-6-14(12)19-15(22)10-20(2)16(23)11-25-17(24)21-7-3-4-8-21/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,22).
What are the key properties of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 444.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 25102391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).