(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C17H19IN2O2S — CID 126089141

IUPAC(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(O)c(I)c1
InChIInChI=1S/C17H19IN2O2S/c1-19-14(10-11-7-8-15(21)13(18)9-11)16(22)20(17(19)23)12-5-3-2-4-6-12/h7-10,12,21H,2-6H2,1H3/b14-10-
InChIKeySSMSTFJEGDWOOZ-UVTDQMKNSA-N
MW442.32 g/mol
LogP3.73
Rot. Bonds2

About (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126089141) has the molecular formula C17H19IN2O2S and a molecular weight of 442.32 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126089141
Molecular FormulaC17H19IN2O2S
Molecular Weight442.32 g/mol
Exact Mass442.02
IUPAC Name(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(O)c(I)c1
InChIInChI=1S/C17H19IN2O2S/c1-19-14(10-11-7-8-15(21)13(18)9-11)16(22)20(17(19)23)12-5-3-2-4-6-12/h7-10,12,21H,2-6H2,1H3/b14-10-
InChIKeySSMSTFJEGDWOOZ-UVTDQMKNSA-N
XLogP3.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 5127514
(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126096600
3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 5180282
methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
CID 126086671
(5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one
CID 168679499
(5Z)-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126082843
(5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126093930
(5Z)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6167247
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 3498341
3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 4047467
methyl 2-[(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2188861
(5Z)-3-cyclohexyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6377348

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126089141) is (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(O)c(I)c1.
What is the InChIKey of (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SSMSTFJEGDWOOZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H19IN2O2S/c1-19-14(10-11-7-8-15(21)13(18)9-11)16(22)20(17(19)23)12-5-3-2-4-6-12/h7-10,12,21H,2-6H2,1H3/b14-10-.
What are the key properties of (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 442.32 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126089141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).