3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C22H30N2O3S — CID 4114695

IUPAC3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(C=C2NC(=S)N(C3CCCCC3)C2=O)ccc1OCC(C)C
InChIInChI=1S/C22H30N2O3S/c1-4-26-20-13-16(10-11-19(20)27-14-15(2)3)12-18-21(25)24(22(28)23-18)17-8-6-5-7-9-17/h10-13,15,17H,4-9,14H2,1-3H3,(H,23,28)
InChIKeyRXAXFOAKHXRPRC-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.51
Rot. Bonds7

About 3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 4114695) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID4114695
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(C=C2NC(=S)N(C3CCCCC3)C2=O)ccc1OCC(C)C
InChIInChI=1S/C22H30N2O3S/c1-4-26-20-13-16(10-11-19(20)27-14-15(2)3)12-18-21(25)24(22(28)23-18)17-8-6-5-7-9-17/h10-13,15,17H,4-9,14H2,1-3H3,(H,23,28)
InChIKeyRXAXFOAKHXRPRC-UHFFFAOYSA-N
XLogP4.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.51
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

5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 968886
(5E)-3-cyclohexyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547697
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19547871
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 19547660
(5E)-3-cyclopropyl-5-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548720
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6511944
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7927974
(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6014540
(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6522085
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126094213
(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126093598
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547667

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 4114695) is 3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1cc(C=C2NC(=S)N(C3CCCCC3)C2=O)ccc1OCC(C)C.
What is the InChIKey of 3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RXAXFOAKHXRPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-4-26-20-13-16(10-11-19(20)27-14-15(2)3)12-18-21(25)24(22(28)23-18)17-8-6-5-7-9-17/h10-13,15,17H,4-9,14H2,1-3H3,(H,23,28).
What are the key properties of 3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 402.56 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4114695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).