3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C26H30N2O3S — CID 4047467

IUPAC3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(C=C2C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1
InChIInChI=1S/C26H30N2O3S/c1-3-30-24-17-20(14-15-23(24)31-18-19-10-6-4-7-11-19)16-22-25(29)28(26(32)27(22)2)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,21H,3,5,8-9,12-13,18H2,1-2H3
InChIKeyMVZJTPXOSDOVLC-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.40
Rot. Bonds7

About 3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 4047467) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID4047467
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(C=C2C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1
InChIInChI=1S/C26H30N2O3S/c1-3-30-24-17-20(14-15-23(24)31-18-19-10-6-4-7-11-19)16-22-25(29)28(26(32)27(22)2)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,21H,3,5,8-9,12-13,18H2,1-2H3
InChIKeyMVZJTPXOSDOVLC-UHFFFAOYSA-N
XLogP5.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.40
H-Bond Donors ≤ 50
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

(5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126093451
(5Z)-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126082843
(5Z)-3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353673
(5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126093930
(5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126086070
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 3498341
(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126099333
(5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126086497
(5Z)-3-cyclohexyl-1-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126098435
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126084378
(5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126041450
5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2931746

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 4047467) is 3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(C=C2C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1.
What is the InChIKey of 3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MVZJTPXOSDOVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-3-30-24-17-20(14-15-23(24)31-18-19-10-6-4-7-11-19)16-22-25(29)28(26(32)27(22)2)21-12-8-5-9-13-21/h4,6-7,10-11,14-17,21H,3,5,8-9,12-13,18H2,1-2H3.
What are the key properties of 3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 450.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4047467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).