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

C9H15N3O2S — CID 56949626

IUPAC(5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)N1C(=S)NC(=O)[C@@H]1CCCCN
InChIInChI=1S/C9H15N3O2S/c1-6(13)12-7(4-2-3-5-10)8(14)11-9(12)15/h7H,2-5,10H2,1H3,(H,11,14,15)/t7-/m0/s1
InChIKeyFBOZEVNQNDXAJO-ZETCQYMHSA-N
MW229.30 g/mol
LogP-0.25
Rot. Bonds4

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

(5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 56949626) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is (5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID56949626
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name(5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)N1C(=S)NC(=O)[C@@H]1CCCCN
InChIInChI=1S/C9H15N3O2S/c1-6(13)12-7(4-2-3-5-10)8(14)11-9(12)15/h7H,2-5,10H2,1H3,(H,11,14,15)/t7-/m0/s1
InChIKeyFBOZEVNQNDXAJO-ZETCQYMHSA-N
XLogP-0.25
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one (CID 56949626) is (5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one is CC(=O)N1C(=S)NC(=O)[C@@H]1CCCCN.
What is the InChIKey of (5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FBOZEVNQNDXAJO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(13)12-7(4-2-3-5-10)8(14)11-9(12)15/h7H,2-5,10H2,1H3,(H,11,14,15)/t7-/m0/s1.
What are the key properties of (5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one?
(5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 229.30 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-acetyl-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 56949626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).