5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one

C16H17BrN2O2S — CID 5062595

IUPAC5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(Br)cc1C=C1NC(=S)N(CCC)C1=O
InChIInChI=1S/C16H17BrN2O2S/c1-3-7-19-15(20)13(18-16(19)22)10-11-9-12(17)5-6-14(11)21-8-4-2/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,22)
InChIKeyXHXNJYQJDSIUEM-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.48
Rot. Bonds6

About 5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one

5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 5062595) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID5062595
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESC=CCOc1ccc(Br)cc1C=C1NC(=S)N(CCC)C1=O
InChIInChI=1S/C16H17BrN2O2S/c1-3-7-19-15(20)13(18-16(19)22)10-11-9-12(17)5-6-14(11)21-8-4-2/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,22)
InChIKeyXHXNJYQJDSIUEM-UHFFFAOYSA-N
XLogP3.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_I(3)', 'substructure': 'N/A'}, {'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

5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5051457
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6282682
2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 2301043
5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1330841
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3356335
5-[(2-ethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4282680
(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126098890
5-[(2,4-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3478308
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126227883
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545860
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 92976724
3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one
CID 900308

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 5062595) is 5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is C=CCOc1ccc(Br)cc1C=C1NC(=S)N(CCC)C1=O.
What is the InChIKey of 5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XHXNJYQJDSIUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-3-7-19-15(20)13(18-16(19)22)10-11-9-12(17)5-6-14(11)21-8-4-2/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,22).
What are the key properties of 5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 381.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5062595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).