3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one

C9H16N2O2S — CID 43995694

IUPAC3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)OCCCN1C(=O)CNC1=S
InChIInChI=1S/C9H16N2O2S/c1-7(2)13-5-3-4-11-8(12)6-10-9(11)14/h7H,3-6H2,1-2H3,(H,10,14)
InChIKeyDYHAJDDTPDSBAG-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.52
Rot. Bonds5

About 3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one

3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 43995694) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID43995694
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)OCCCN1C(=O)CNC1=S
InChIInChI=1S/C9H16N2O2S/c1-7(2)13-5-3-4-11-8(12)6-10-9(11)14/h7H,3-6H2,1-2H3,(H,10,14)
InChIKeyDYHAJDDTPDSBAG-UHFFFAOYSA-N
XLogP0.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one (CID 43995694) is 3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one is CC(C)OCCCN1C(=O)CNC1=S.
What is the InChIKey of 3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DYHAJDDTPDSBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(2)13-5-3-4-11-8(12)6-10-9(11)14/h7H,3-6H2,1-2H3,(H,10,14).
What are the key properties of 3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one?
3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 216.31 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yloxypropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 43995694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).