(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

C18H25N3O2S — CID 168859400

IUPAC(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc(N(C)CCO)cc2)N(C)C1=S
InChIInChI=1S/C18H25N3O2S/c1-13(2)12-21-17(23)16(20(4)18(21)24)11-14-5-7-15(8-6-14)19(3)9-10-22/h5-8,11,13,22H,9-10,12H2,1-4H3/b16-11-
InChIKeyBOGWYELMHQRNEJ-WJDWOHSUSA-N
MW347.48 g/mol
LogP2.17
Rot. Bonds6

About (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 168859400) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID168859400
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc(N(C)CCO)cc2)N(C)C1=S
InChIInChI=1S/C18H25N3O2S/c1-13(2)12-21-17(23)16(20(4)18(21)24)11-14-5-7-15(8-6-14)19(3)9-10-22/h5-8,11,13,22H,9-10,12H2,1-4H3/b16-11-
InChIKeyBOGWYELMHQRNEJ-WJDWOHSUSA-N
XLogP2.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 163723066
5-[[4-[hydroxymethyl(methyl)amino]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 174141289
(5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-2-methylidene-3-(2-methylpropyl)imidazolidin-4-one
CID 170292597
(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one
CID 168727613
(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839169
5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one
CID 3561121
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 2538264
(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 839156
(5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11278827
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11152628
(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180463
(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2179597

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (CID 168859400) is (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2ccc(N(C)CCO)cc2)N(C)C1=S.
What is the InChIKey of (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BOGWYELMHQRNEJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13(2)12-21-17(23)16(20(4)18(21)24)11-14-5-7-15(8-6-14)19(3)9-10-22/h5-8,11,13,22H,9-10,12H2,1-4H3/b16-11-.
What are the key properties of (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 347.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 168859400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).