(5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one

C13H20N2O2S — CID 19546284

IUPAC(5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one
SMILESCCCC/C=C1/NC(=S)N(CC2CCCO2)C1=O
InChIInChI=1S/C13H20N2O2S/c1-2-3-4-7-11-12(16)15(13(18)14-11)9-10-6-5-8-17-10/h7,10H,2-6,8-9H2,1H3,(H,14,18)/b11-7+
InChIKeyYZHXAXJEHXUOOJ-YRNVUSSQSA-N
MW268.38 g/mol
LogP1.96
Rot. Bonds5

About (5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one

(5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546284) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one
PubChem CID19546284
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one
SMILESCCCC/C=C1/NC(=S)N(CC2CCCO2)C1=O
InChIInChI=1S/C13H20N2O2S/c1-2-3-4-7-11-12(16)15(13(18)14-11)9-10-6-5-8-17-10/h7,10H,2-6,8-9H2,1H3,(H,14,18)/b11-7+
InChIKeyYZHXAXJEHXUOOJ-YRNVUSSQSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546133
(5E)-5-[(2-fluorophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546126
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 98652750
(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786620
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546264
(5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786615
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546181
(5Z)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 6516024
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 838600
(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 1021597
(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 51391165
(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 29089617

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one (CID 19546284) is (5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one is CCCC/C=C1/NC(=S)N(CC2CCCO2)C1=O.
What is the InChIKey of (5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YZHXAXJEHXUOOJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-3-4-7-11-12(16)15(13(18)14-11)9-10-6-5-8-17-10/h7,10H,2-6,8-9H2,1H3,(H,14,18)/b11-7+.
What are the key properties of (5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one has a molecular weight of 268.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).