(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C15H18N2O2S2 — CID 19546264

IUPAC(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)c(C)s1
InChIInChI=1S/C15H18N2O2S2/c1-9-6-11(10(2)21-9)7-13-14(18)17(15(20)16-13)8-12-4-3-5-19-12/h6-7,12H,3-5,8H2,1-2H3,(H,16,20)/b13-7+
InChIKeyMDYOLEJYFQMKOG-NTUHNPAUSA-N
MW322.46 g/mol
LogP2.60
Rot. Bonds3

About (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546264) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546264
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)c(C)s1
InChIInChI=1S/C15H18N2O2S2/c1-9-6-11(10(2)21-9)7-13-14(18)17(15(20)16-13)8-12-4-3-5-19-12/h6-7,12H,3-5,8H2,1-2H3,(H,16,20)/b13-7+
InChIKeyMDYOLEJYFQMKOG-NTUHNPAUSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786615
(5E)-5-[(2-fluorophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546126
(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
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 98652750
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288027
(5E)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one
CID 19546284
(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786620
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546181
(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 51391165

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 19546264) is (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is Cc1cc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)c(C)s1.
What is the InChIKey of (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MDYOLEJYFQMKOG-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-9-6-11(10(2)21-9)7-13-14(18)17(15(20)16-13)8-12-4-3-5-19-12/h6-7,12H,3-5,8H2,1-2H3,(H,16,20)/b13-7+.
What are the key properties of (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 322.46 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).