1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione

C9H14N2O3S2 — CID 139973006

IUPAC1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione
SMILESCC(S)CN1C(=O)C(=O)N(CC(C)S)C1=O
InChIInChI=1S/C9H14N2O3S2/c1-5(15)3-10-7(12)8(13)11(9(10)14)4-6(2)16/h5-6,15-16H,3-4H2,1-2H3
InChIKeyLYMXEHGUQPUNFX-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.41
Rot. Bonds4

About 1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione

1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione (PubChem CID 139973006) has the molecular formula C9H14N2O3S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione
PubChem CID139973006
Molecular FormulaC9H14N2O3S2
Molecular Weight262.36 g/mol
Exact Mass262.04
IUPAC Name1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione
SMILESCC(S)CN1C(=O)C(=O)N(CC(C)S)C1=O
InChIInChI=1S/C9H14N2O3S2/c1-5(15)3-10-7(12)8(13)11(9(10)14)4-6(2)16/h5-6,15-16H,3-4H2,1-2H3
InChIKeyLYMXEHGUQPUNFX-UHFFFAOYSA-N
XLogP0.41
TPSA57.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione (CID 139973006) is 1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione is CC(S)CN1C(=O)C(=O)N(CC(C)S)C1=O.
What is the InChIKey of 1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione?
The InChIKey is LYMXEHGUQPUNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S2/c1-5(15)3-10-7(12)8(13)11(9(10)14)4-6(2)16/h5-6,15-16H,3-4H2,1-2H3.
What are the key properties of 1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione?
1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione has a molecular weight of 262.36 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-sulfanylpropyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 139973006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).