1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate

C10H18N2OS2 — CID 102442171

IUPAC1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate
SMILESCCCNC(=S)SC(C)N1CCCC1=O
InChIInChI=1S/C10H18N2OS2/c1-3-6-11-10(14)15-8(2)12-7-4-5-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)
InChIKeyWZHSCGQTMFCFIZ-UHFFFAOYSA-N
MW246.40 g/mol
LogP1.97
Rot. Bonds4

About 1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate

1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate (PubChem CID 102442171) has the molecular formula C10H18N2OS2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate.

Molecular Properties

Compound Name1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate
PubChem CID102442171
Molecular FormulaC10H18N2OS2
Molecular Weight246.40 g/mol
Exact Mass246.09
IUPAC Name1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate
SMILESCCCNC(=S)SC(C)N1CCCC1=O
InChIInChI=1S/C10H18N2OS2/c1-3-6-11-10(14)15-8(2)12-7-4-5-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)
InChIKeyWZHSCGQTMFCFIZ-UHFFFAOYSA-N
XLogP1.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 51.97
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 1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate?
The IUPAC name of 1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate (CID 102442171) is 1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate.
What is the SMILES notation for 1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate?
The canonical SMILES for 1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate is CCCNC(=S)SC(C)N1CCCC1=O.
What is the InChIKey of 1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate?
The InChIKey is WZHSCGQTMFCFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS2/c1-3-6-11-10(14)15-8(2)12-7-4-5-9(12)13/h8H,3-7H2,1-2H3,(H,11,14).
What are the key properties of 1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate?
1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate has a molecular weight of 246.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopyrrolidin-1-yl)ethyl N-propylcarbamodithioate is sourced from PubChem (CID 102442171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).