(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C15H18N2O3S — CID 5335957

IUPAC(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/NC(=S)NC2=O)cc1OC
InChIInChI=1S/C15H18N2O3S/c1-3-4-7-20-12-6-5-10(9-13(12)19-2)8-11-14(18)17-15(21)16-11/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17,18,21)/b11-8+
InChIKeyVOAPFQCXMLOMEP-DHZHZOJOSA-N
MW306.39 g/mol
LogP2.22
Rot. Bonds6

About (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 5335957) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID5335957
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/NC(=S)NC2=O)cc1OC
InChIInChI=1S/C15H18N2O3S/c1-3-4-7-20-12-6-5-10(9-13(12)19-2)8-11-14(18)17-15(21)16-11/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17,18,21)/b11-8+
InChIKeyVOAPFQCXMLOMEP-DHZHZOJOSA-N
XLogP2.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2864489
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3590203
5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2891414
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3977168
(4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
CID 6197233
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7927974
5-[[2-methoxy-4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3896073
(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 825429
5-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2277748

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 5335957) is (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCCCOc1ccc(/C=C2/NC(=S)NC2=O)cc1OC.
What is the InChIKey of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VOAPFQCXMLOMEP-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-4-7-20-12-6-5-10(9-13(12)19-2)8-11-14(18)17-15(21)16-11/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17,18,21)/b11-8+.
What are the key properties of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5335957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).