3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione

C11H12BrN3O2S — CID 42995813

IUPAC3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCCC1(C)NC(=O)N(/N=C/c2cc(Br)cs2)C1=O
InChIInChI=1S/C11H12BrN3O2S/c1-3-11(2)9(16)15(10(17)14-11)13-5-8-4-7(12)6-18-8/h4-6H,3H2,1-2H3,(H,14,17)/b13-5+
InChIKeyXTTPTEXAYHRIGZ-WLRTZDKTSA-N
MW330.21 g/mol
LogP2.57
Rot. Bonds3

About 3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione

3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione (PubChem CID 42995813) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
PubChem CID42995813
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCCC1(C)NC(=O)N(/N=C/c2cc(Br)cs2)C1=O
InChIInChI=1S/C11H12BrN3O2S/c1-3-11(2)9(16)15(10(17)14-11)13-5-8-4-7(12)6-18-8/h4-6H,3H2,1-2H3,(H,14,17)/b13-5+
InChIKeyXTTPTEXAYHRIGZ-WLRTZDKTSA-N
XLogP2.57
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9297167
(5S)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 2644130
3-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 42912678
(5S)-5-ethyl-5-methyl-3-[(2,4,6-trimethylphenyl)methylideneamino]imidazolidine-2,4-dione
CID 2644225
(5R)-3-[(2,6-difluorophenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 2644230
(5S)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 2695701
5-ethyl-3-[(E)-furan-2-ylmethylideneamino]-5-methylimidazolidine-2,4-dione
CID 16556217
3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 135558475
(5S)-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 135852539
3-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 18291300
(5S)-5-ethyl-3-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-5-methylimidazolidine-2,4-dione
CID 135562512
(5S)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 135852536

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione (CID 42995813) is 3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione is CCC1(C)NC(=O)N(/N=C/c2cc(Br)cs2)C1=O.
What is the InChIKey of 3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The InChIKey is XTTPTEXAYHRIGZ-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c1-3-11(2)9(16)15(10(17)14-11)13-5-8-4-7(12)6-18-8/h4-6H,3H2,1-2H3,(H,14,17)/b13-5+.
What are the key properties of 3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione has a molecular weight of 330.21 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-bromothiophen-2-yl)methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 42995813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).