(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one

C15H18N2O3S — CID 17465390

IUPAC(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)NC1=S
InChIInChI=1S/C15H18N2O3S/c1-4-7-17-14(18)11(16-15(17)21)8-10-5-6-12(19-2)13(9-10)20-3/h5-6,8-9H,4,7H2,1-3H3,(H,16,21)/b11-8+
InChIKeyNHMLXDBDVUPQBX-DHZHZOJOSA-N
MW306.39 g/mol
LogP2.17
Rot. Bonds5

About (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 17465390) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID17465390
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)NC1=S
InChIInChI=1S/C15H18N2O3S/c1-4-7-17-14(18)11(16-15(17)21)8-10-5-6-12(19-2)13(9-10)20-3/h5-6,8-9H,4,7H2,1-3H3,(H,16,21)/b11-8+
InChIKeyNHMLXDBDVUPQBX-DHZHZOJOSA-N
XLogP2.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6282682
(5Z)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6295524
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 5426863
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6303765
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 98652750
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126226720
(5E)-3-(3-chloropropyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 118050374
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one
CID 102578932
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5214877
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491916

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 17465390) is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is CCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)NC1=S.
What is the InChIKey of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NHMLXDBDVUPQBX-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-7-17-14(18)11(16-15(17)21)8-10-5-6-12(19-2)13(9-10)20-3/h5-6,8-9H,4,7H2,1-3H3,(H,16,21)/b11-8+.
What are the key properties of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 17465390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).