5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

C12H20N2OS — CID 3028853

IUPAC5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C(=O)C(CCCCCC)NC1=S
InChIInChI=1S/C12H20N2OS/c1-3-5-6-7-8-10-11(15)14(9-4-2)12(16)13-10/h4,10H,2-3,5-9H2,1H3,(H,13,16)
InChIKeyZDUYSUQLWXYSGX-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.23
Rot. Bonds7

About 5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3028853) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
PubChem CID3028853
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C(=O)C(CCCCCC)NC1=S
InChIInChI=1S/C12H20N2OS/c1-3-5-6-7-8-10-11(15)14(9-4-2)12(16)13-10/h4,10H,2-3,5-9H2,1H3,(H,13,16)
InChIKeyZDUYSUQLWXYSGX-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one (CID 3028853) is 5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one is C=CCN1C(=O)C(CCCCCC)NC1=S.
What is the InChIKey of 5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZDUYSUQLWXYSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-3-5-6-7-8-10-11(15)14(9-4-2)12(16)13-10/h4,10H,2-3,5-9H2,1H3,(H,13,16).
What are the key properties of 5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 240.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3028853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).