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

C16H17IN2O2S — CID 126096600

IUPAC(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(I)c2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C16H17IN2O2S/c17-12-8-10(6-7-14(12)20)9-13-15(21)19(16(22)18-13)11-4-2-1-3-5-11/h6-9,11,20H,1-5H2,(H,18,22)/b13-9-
InChIKeyLMWGQCTTWWNOSI-LCYFTJDESA-N
MW428.30 g/mol
LogP3.39
Rot. Bonds2

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

(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 126096600) has the molecular formula C16H17IN2O2S and a molecular weight of 428.30 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID126096600
Molecular FormulaC16H17IN2O2S
Molecular Weight428.30 g/mol
Exact Mass428.01
IUPAC Name(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(I)c2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C16H17IN2O2S/c17-12-8-10(6-7-14(12)20)9-13-15(21)19(16(22)18-13)11-4-2-1-3-5-11/h6-9,11,20H,1-5H2,(H,18,22)/b13-9-
InChIKeyLMWGQCTTWWNOSI-LCYFTJDESA-N
XLogP3.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126089141
3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114691
(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-methoxyphenoxy]acetamide
CID 19547660
methyl 2-[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126083422
3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114695
ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 1283326
(5E)-3-cyclohexyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547690
(5E)-3-cyclohexyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547700
(5E)-5-[(2-bromophenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547843
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547790
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 126096600) is (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2ccc(O)c(I)c2)NC(=S)N1C1CCCCC1.
What is the InChIKey of (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LMWGQCTTWWNOSI-LCYFTJDESA-N. The full InChI is InChI=1S/C16H17IN2O2S/c17-12-8-10(6-7-14(12)20)9-13-15(21)19(16(22)18-13)11-4-2-1-3-5-11/h6-9,11,20H,1-5H2,(H,18,22)/b13-9-.
What are the key properties of (5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 428.30 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 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]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126096600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).