[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate

C11H19N3O2S2 — CID 7605533

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate
SMILESCC(C)NC(=O)NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C11H19N3O2S2/c1-8(2)12-10(16)13-9(15)7-18-11(17)14-5-3-4-6-14/h8H,3-7H2,1-2H3,(H2,12,13,15,16)
InChIKeyMKLFNNWTZNAOJF-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.33
Rot. Bonds3

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate (PubChem CID 7605533) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate
PubChem CID7605533
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate
SMILESCC(C)NC(=O)NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C11H19N3O2S2/c1-8(2)12-10(16)13-9(15)7-18-11(17)14-5-3-4-6-14/h8H,3-7H2,1-2H3,(H2,12,13,15,16)
InChIKeyMKLFNNWTZNAOJF-UHFFFAOYSA-N
XLogP1.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate (CID 7605533) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate is CC(C)NC(=O)NC(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is MKLFNNWTZNAOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-8(2)12-10(16)13-9(15)7-18-11(17)14-5-3-4-6-14/h8H,3-7H2,1-2H3,(H2,12,13,15,16).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 289.43 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7605533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).