(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C16H16N2O2S — CID 2179597

IUPAC(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESC#CCOc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1
InChIInChI=1S/C16H16N2O2S/c1-4-10-20-13-8-6-12(7-9-13)11-14-15(19)18(5-2)16(21)17(14)3/h1,6-9,11H,5,10H2,2-3H3/b14-11-
InChIKeyUKIFDZAAYQTUBS-KAMYIIQDSA-N
MW300.38 g/mol
LogP2.12
Rot. Bonds4

About (5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2179597) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is (5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2179597
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESC#CCOc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1
InChIInChI=1S/C16H16N2O2S/c1-4-10-20-13-8-6-12(7-9-13)11-14-15(19)18(5-2)16(21)17(14)3/h1,6-9,11H,5,10H2,2-3H3/b14-11-
InChIKeyUKIFDZAAYQTUBS-KAMYIIQDSA-N
XLogP2.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3661296
(5Z)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126036041
5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1312195
3-ethyl-1-methyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 896781
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 898699
(5Z)-1,3-dimethyl-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180463
3-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 1312699
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5085457
3-ethyl-1-methyl-5-[(9-phenylcarbazol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 72540252
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126039188
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 2538264
1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3916265

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2179597) is (5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is C#CCOc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1.
What is the InChIKey of (5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UKIFDZAAYQTUBS-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-4-10-20-13-8-6-12(7-9-13)11-14-15(19)18(5-2)16(21)17(14)3/h1,6-9,11H,5,10H2,2-3H3/b14-11-.
What are the key properties of (5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 300.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-1-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2179597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).