(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one

C9H8BrN3OS — CID 154735528

IUPAC(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(Br)s2)N1C
InChIInChI=1S/C9H8BrN3OS/c1-13-6(8(14)12-9(13)11)4-5-2-3-7(10)15-5/h2-4H,1H3,(H2,11,12,14)/b6-4-
InChIKeyPFVPEVOTVCWDCE-XQRVVYSFSA-N
MW286.15 g/mol
LogP1.85
Rot. Bonds1

About (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one

(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one (PubChem CID 154735528) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one
PubChem CID154735528
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(Br)s2)N1C
InChIInChI=1S/C9H8BrN3OS/c1-13-6(8(14)12-9(13)11)4-5-2-3-7(10)15-5/h2-4H,1H3,(H2,11,12,14)/b6-4-
InChIKeyPFVPEVOTVCWDCE-XQRVVYSFSA-N
XLogP1.85
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Imino-1-methyl-5-[(5-methyl-2-thienyl)methylene]-4-imidazolidinone
CID 885627
5-((5-Bromo-2-thienyl)methylene)-2-thioxo-4-imidazolidinone
CID 5468923
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]imidazolidine-2,4-dione
CID 56949904
N-[(5E)-1-methyl-4-oxo-5-(thiophen-2-ylmethylidene)imidazol-2-yl]acetamide
CID 5716781
N-[1-methyl-4-oxo-5-(thiophen-2-ylmethylidene)imidazol-2-yl]acetamide
CID 2826150
CID 145924198
CID 145924198
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one
CID 19577206
CID 154735434
CID 154735434
(5Z)-5-[(3-bromothiophen-2-yl)methylidene]-2-methylideneimidazolidin-4-one
CID 123776388
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 840179
(5E)-2-amino-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]imidazol-4-one
CID 885626
5-[(4-Bromothiophen-2-yl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 900533

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one (CID 154735528) is (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2ccc(Br)s2)N1C.
What is the InChIKey of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one?
The InChIKey is PFVPEVOTVCWDCE-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c1-13-6(8(14)12-9(13)11)4-5-2-3-7(10)15-5/h2-4H,1H3,(H2,11,12,14)/b6-4-.
What are the key properties of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one?
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one has a molecular weight of 286.15 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-imino-1-methylimidazolidin-4-one is sourced from PubChem (CID 154735528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).