(5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H24N2O3S — CID 19545595

IUPAC(5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\c2ccc(COc3cc(C)cc(C)c3)o2)NC1=S
InChIInChI=1S/C21H24N2O3S/c1-4-5-8-23-20(24)19(22-21(23)27)12-16-6-7-17(26-16)13-25-18-10-14(2)9-15(3)11-18/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,22,27)/b19-12+
InChIKeyXOFOFNVWYPAINE-XDHOZWIPSA-N
MW384.50 g/mol
LogP4.33
Rot. Bonds7

About (5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545595) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19545595
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\c2ccc(COc3cc(C)cc(C)c3)o2)NC1=S
InChIInChI=1S/C21H24N2O3S/c1-4-5-8-23-20(24)19(22-21(23)27)12-16-6-7-17(26-16)13-25-18-10-14(2)9-15(3)11-18/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,22,27)/b19-12+
InChIKeyXOFOFNVWYPAINE-XDHOZWIPSA-N
XLogP4.33
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.33
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)-3-butyl-5-[[5-[(4-ethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545620
(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545368
(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548023
(5E)-5-[[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547340
(5E)-3-(2-methylpropyl)-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547106
(5E)-5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545371
(5E)-5-[[5-[(3-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547110
(5E)-5-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 19546003
(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288154
5-[(3,5-dimethylphenoxy)methyl]furan-2-carbaldehyde
CID 7019247
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546181
(5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546374

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19545595) is (5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCCCN1C(=O)/C(=C\c2ccc(COc3cc(C)cc(C)c3)o2)NC1=S.
What is the InChIKey of (5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XOFOFNVWYPAINE-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-4-5-8-23-20(24)19(22-21(23)27)12-16-6-7-17(26-16)13-25-18-10-14(2)9-15(3)11-18/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,22,27)/b19-12+.
What are the key properties of (5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 384.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butyl-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).