5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one

C12H13BrN2OS2 — CID 4766396

IUPAC5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)C(=Cc2ccc(Br)s2)NC1=S
InChIInChI=1S/C12H13BrN2OS2/c1-2-3-6-15-11(16)9(14-12(15)17)7-8-4-5-10(13)18-8/h4-5,7H,2-3,6H2,1H3,(H,14,17)
InChIKeyVCHACXMXPIREES-UHFFFAOYSA-N
MW345.29 g/mol
LogP3.37
Rot. Bonds4

About 5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one

5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 4766396) has the molecular formula C12H13BrN2OS2 and a molecular weight of 345.29 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
PubChem CID4766396
Molecular FormulaC12H13BrN2OS2
Molecular Weight345.29 g/mol
Exact Mass343.97
IUPAC Name5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)C(=Cc2ccc(Br)s2)NC1=S
InChIInChI=1S/C12H13BrN2OS2/c1-2-3-6-15-11(16)9(14-12(15)17)7-8-4-5-10(13)18-8/h4-5,7H,2-3,6H2,1H3,(H,14,17)
InChIKeyVCHACXMXPIREES-UHFFFAOYSA-N
XLogP3.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-Ethyl-1-methyl-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 2181114
(5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400728
3-Ethyl-5-[(5-ethylthien-2-yl)methylene]-1-methyl-2-thioxoimidazolidin-4-one
CID 900275
3-Cyclopropyl-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 1798503
5-[(5-Methyl-2-thienyl)methylene]-3-propyl-2-thioxo-4-imidazolidinone
CID 5400801
3-Isobutyl-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 5411556
5-((5-Bromo-2-thienyl)methylene)-2-thioxo-4-imidazolidinone
CID 5468923
(5Z)-5-[(3-bromothiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 56949899
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]imidazolidine-2,4-dione
CID 56949904
(5Z)-5-[(4-bromothiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 56950034
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 122192375
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 5468930

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one (CID 4766396) is 5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one is CCCCN1C(=O)C(=Cc2ccc(Br)s2)NC1=S.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VCHACXMXPIREES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS2/c1-2-3-6-15-11(16)9(14-12(15)17)7-8-4-5-10(13)18-8/h4-5,7H,2-3,6H2,1H3,(H,14,17).
What are the key properties of 5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one?
5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 345.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4766396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).