(5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C18H18N4O2S — CID 19548691

IUPAC(5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1Cn1cccn1
InChIInChI=1S/C18H18N4O2S/c1-24-16-6-3-12(9-13(16)11-21-8-2-7-19-21)10-15-17(23)22(14-4-5-14)18(25)20-15/h2-3,6-10,14H,4-5,11H2,1H3,(H,20,25)/b15-10+
InChIKeyWECFNDBBWKGZQV-XNTDXEJSSA-N
MW354.44 g/mol
LogP2.16
Rot. Bonds5

About (5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548691) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19548691
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1Cn1cccn1
InChIInChI=1S/C18H18N4O2S/c1-24-16-6-3-12(9-13(16)11-21-8-2-7-19-21)10-15-17(23)22(14-4-5-14)18(25)20-15/h2-3,6-10,14H,4-5,11H2,1H3,(H,20,25)/b15-10+
InChIKeyWECFNDBBWKGZQV-XNTDXEJSSA-N
XLogP2.16
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546219
(5E)-3-(3-methoxypropyl)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547347
(5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 19548711
(5E)-3-cyclopropyl-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548733
(5E)-3-cyclopropyl-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548561
5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598405
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547667
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 19548719
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547735
(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6014540

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19548691) is (5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(C3CC3)C2=O)cc1Cn1cccn1.
What is the InChIKey of (5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WECFNDBBWKGZQV-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-24-16-6-3-12(9-13(16)11-21-8-2-7-19-21)10-15-17(23)22(14-4-5-14)18(25)20-15/h2-3,6-10,14H,4-5,11H2,1H3,(H,20,25)/b15-10+.
What are the key properties of (5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).