(5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C14H18N4O2S — CID 135786615

IUPAC(5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)nn1C
InChIInChI=1S/C14H18N4O2S/c1-9-6-10(16-17(9)2)7-12-13(19)18(14(21)15-12)8-11-4-3-5-20-11/h6-7,11H,3-5,8H2,1-2H3,(H,15,21)/b12-7+
InChIKeyWRHYRFDPTDFCEV-KPKJPENVSA-N
MW306.39 g/mol
LogP0.97
Rot. Bonds3

About (5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 135786615) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is (5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID135786615
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name(5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)nn1C
InChIInChI=1S/C14H18N4O2S/c1-9-6-10(16-17(9)2)7-12-13(19)18(14(21)15-12)8-11-4-3-5-20-11/h6-7,11H,3-5,8H2,1-2H3,(H,15,21)/b12-7+
InChIKeyWRHYRFDPTDFCEV-KPKJPENVSA-N
XLogP0.97
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546264
(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-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)-3-(oxolan-2-ylmethyl)-5-pentylidene-2-sulfanylideneimidazolidin-4-one
CID 19546284
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546253
(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 29089617
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546181

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 135786615) is (5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is Cc1cc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)nn1C.
What is the InChIKey of (5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WRHYRFDPTDFCEV-KPKJPENVSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9-6-10(16-17(9)2)7-12-13(19)18(14(21)15-12)8-11-4-3-5-20-11/h6-7,11H,3-5,8H2,1-2H3,(H,15,21)/b12-7+.
What are the key properties of (5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1,5-dimethylpyrazol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135786615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).