[1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C9H15N3O2S2 — CID 24505551

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(SC(=S)N1CCCC1)C(=O)NC(N)=O
InChIInChI=1S/C9H15N3O2S2/c1-6(7(13)11-8(10)14)16-9(15)12-4-2-3-5-12/h6H,2-5H2,1H3,(H3,10,11,13,14)
InChIKeyCAQNZTBSMZLSEJ-UHFFFAOYSA-N
MW261.37 g/mol
LogP0.68
Rot. Bonds2

About [1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 24505551) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID24505551
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(SC(=S)N1CCCC1)C(=O)NC(N)=O
InChIInChI=1S/C9H15N3O2S2/c1-6(7(13)11-8(10)14)16-9(15)12-4-2-3-5-12/h6H,2-5H2,1H3,(H3,10,11,13,14)
InChIKeyCAQNZTBSMZLSEJ-UHFFFAOYSA-N
XLogP0.68
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.68
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 [1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 24505551) is [1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is CC(SC(=S)N1CCCC1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is CAQNZTBSMZLSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-6(7(13)11-8(10)14)16-9(15)12-4-2-3-5-12/h6H,2-5H2,1H3,(H3,10,11,13,14).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 261.37 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 24505551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).