5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one

C12H19N3OS — CID 87917786

IUPAC5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN(CC=C)CCCC1NC(=S)NC1=O
InChIInChI=1S/C12H19N3OS/c1-3-7-15(8-4-2)9-5-6-10-11(16)14-12(17)13-10/h3-4,10H,1-2,5-9H2,(H2,13,14,16,17)
InChIKeyFGZRVGBLBZZHIE-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.81
Rot. Bonds8

About 5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one

5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 87917786) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID87917786
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN(CC=C)CCCC1NC(=S)NC1=O
InChIInChI=1S/C12H19N3OS/c1-3-7-15(8-4-2)9-5-6-10-11(16)14-12(17)13-10/h3-4,10H,1-2,5-9H2,(H2,13,14,16,17)
InChIKeyFGZRVGBLBZZHIE-UHFFFAOYSA-N
XLogP0.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one (CID 87917786) is 5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one is C=CCN(CC=C)CCCC1NC(=S)NC1=O.
What is the InChIKey of 5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FGZRVGBLBZZHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-3-7-15(8-4-2)9-5-6-10-11(16)14-12(17)13-10/h3-4,10H,1-2,5-9H2,(H2,13,14,16,17).
What are the key properties of 5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one?
5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 253.37 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 87917786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).