(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

C18H19ClN2OS — CID 19547848

IUPAC(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\C(Cl)=C\c2ccccc2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C18H19ClN2OS/c19-14(11-13-7-3-1-4-8-13)12-16-17(22)21(18(23)20-16)15-9-5-2-6-10-15/h1,3-4,7-8,11-12,15H,2,5-6,9-10H2,(H,20,23)/b14-11-,16-12+
InChIKeyDVKUDMLVCXNFQZ-ILYHAJGMSA-N
MW346.88 g/mol
LogP4.20
Rot. Bonds3

About (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547848) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19547848
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC Name(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\C(Cl)=C\c2ccccc2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C18H19ClN2OS/c19-14(11-13-7-3-1-4-8-13)12-16-17(22)21(18(23)20-16)15-9-5-2-6-10-15/h1,3-4,7-8,11-12,15H,2,5-6,9-10H2,(H,20,23)/b14-11-,16-12+
InChIKeyDVKUDMLVCXNFQZ-ILYHAJGMSA-N
XLogP4.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (CID 19547848) is (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\C(Cl)=C\c2ccccc2)NC(=S)N1C1CCCCC1.
What is the InChIKey of (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DVKUDMLVCXNFQZ-ILYHAJGMSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c19-14(11-13-7-3-1-4-8-13)12-16-17(22)21(18(23)20-16)15-9-5-2-6-10-15/h1,3-4,7-8,11-12,15H,2,5-6,9-10H2,(H,20,23)/b14-11-,16-12+.
What are the key properties of (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 346.88 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).