3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

C9H16N2OS — CID 3039727

IUPAC3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(CC(C)C)NC1=S
InChIInChI=1S/C9H16N2OS/c1-4-11-8(12)7(5-6(2)3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13)
InChIKeyXIHVJHXWIOGUQT-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.14
Rot. Bonds3

About 3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 3039727) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID3039727
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(CC(C)C)NC1=S
InChIInChI=1S/C9H16N2OS/c1-4-11-8(12)7(5-6(2)3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13)
InChIKeyXIHVJHXWIOGUQT-UHFFFAOYSA-N
XLogP1.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (CID 3039727) is 3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(CC(C)C)NC1=S.
What is the InChIKey of 3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XIHVJHXWIOGUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-4-11-8(12)7(5-6(2)3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13).
What are the key properties of 3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 200.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3039727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).