(5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

C9H14N2O2S — CID 56951615

IUPAC(5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)N1C(=S)NC(=O)[C@@H]1CC(C)C
InChIInChI=1S/C9H14N2O2S/c1-5(2)4-7-8(13)10-9(14)11(7)6(3)12/h5,7H,4H2,1-3H3,(H,10,13,14)/t7-/m0/s1
InChIKeyJADMEFNOPNGMBY-ZETCQYMHSA-N
MW214.29 g/mol
LogP0.66
Rot. Bonds2

About (5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

(5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 56951615) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is (5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID56951615
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name(5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)N1C(=S)NC(=O)[C@@H]1CC(C)C
InChIInChI=1S/C9H14N2O2S/c1-5(2)4-7-8(13)10-9(14)11(7)6(3)12/h5,7H,4H2,1-3H3,(H,10,13,14)/t7-/m0/s1
InChIKeyJADMEFNOPNGMBY-ZETCQYMHSA-N
XLogP0.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (CID 56951615) is (5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is CC(=O)N1C(=S)NC(=O)[C@@H]1CC(C)C.
What is the InChIKey of (5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JADMEFNOPNGMBY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-5(2)4-7-8(13)10-9(14)11(7)6(3)12/h5,7H,4H2,1-3H3,(H,10,13,14)/t7-/m0/s1.
What are the key properties of (5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
(5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 214.29 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 56951615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).