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

C18H25N3O2S — CID 163723066

IUPAC(5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CN1C(=S)N(C)C(=O)/C1=C\c1ccc(N(C)CCO)cc1
InChIInChI=1S/C18H25N3O2S/c1-13(2)12-21-16(17(23)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+
InChIKeyKTGAXEDARNDAQT-LFIBNONCSA-N
MW347.48 g/mol
LogP2.17
Rot. Bonds6

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

(5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 163723066) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID163723066
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CN1C(=S)N(C)C(=O)/C1=C\c1ccc(N(C)CCO)cc1
InChIInChI=1S/C18H25N3O2S/c1-13(2)12-21-16(17(23)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+
InChIKeyKTGAXEDARNDAQT-LFIBNONCSA-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

(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 168859400
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
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180463
(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 134974532
1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methylidene]aziridin-2-one
CID 59696096
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2181127
(E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873192
5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one
CID 3561121

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one (CID 163723066) is (5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is CC(C)CN1C(=S)N(C)C(=O)/C1=C\c1ccc(N(C)CCO)cc1.
What is the InChIKey of (5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KTGAXEDARNDAQT-LFIBNONCSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13(2)12-21-16(17(23)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 (5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(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 (5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 163723066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).