(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

C18H22N2OS — CID 2538264

IUPAC(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)N(C)C1=S
InChIInChI=1S/C18H22N2OS/c1-6-11-20-16(21)15(19(5)17(20)22)12-13-7-9-14(10-8-13)18(2,3)4/h6-10,12H,1,11H2,2-5H3/b15-12+
InChIKeyWXLHHTSPDWYXHE-NTCAYCPXSA-N
MW314.45 g/mol
LogP3.57
Rot. Bonds3

About (5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2538264) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2538264
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)N(C)C1=S
InChIInChI=1S/C18H22N2OS/c1-6-11-20-16(21)15(19(5)17(20)22)12-13-7-9-14(10-8-13)18(2,3)4/h6-10,12H,1,11H2,2-5H3/b15-12+
InChIKeyWXLHHTSPDWYXHE-NTCAYCPXSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 839156
(5E)-1-methyl-3-prop-2-enyl-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 99899328
5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-propan-2-yl-2-sulfanylideneimidazolidin-4-one
CID 3561121
(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180463
3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 896781
(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-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839169
(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2179597
(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 168859400
5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 3407332
1-methyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-one
CID 4521170

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one (CID 2538264) is (5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)N(C)C1=S.
What is the InChIKey of (5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WXLHHTSPDWYXHE-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-6-11-20-16(21)15(19(5)17(20)22)12-13-7-9-14(10-8-13)18(2,3)4/h6-10,12H,1,11H2,2-5H3/b15-12+.
What are the key properties of (5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 314.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2538264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).