(3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea

C11H11BrN4O2 — CID 135525509

IUPAC(3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea
SMILESCN1CC(=O)N/C1=N\C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H11BrN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)
InChIKeyGUCKTQWFKFEVTN-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.40
Rot. Bonds1

About (3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea

(3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea (PubChem CID 135525509) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is (3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea.

Molecular Properties

Compound Name(3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea
PubChem CID135525509
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name(3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea
SMILESCN1CC(=O)N/C1=N\C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H11BrN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)
InChIKeyGUCKTQWFKFEVTN-UHFFFAOYSA-N
XLogP1.40
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea?
The IUPAC name of (3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea (CID 135525509) is (3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea.
What is the SMILES notation for (3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea?
The canonical SMILES for (3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea is CN1CC(=O)N/C1=N\C(=O)Nc1cccc(Br)c1.
What is the InChIKey of (3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea?
The InChIKey is GUCKTQWFKFEVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18).
What are the key properties of (3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea?
(3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea has a molecular weight of 311.14 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-bromophenyl)-3-(1-methyl-4-oxoimidazolidin-2-ylidene)urea is sourced from PubChem (CID 135525509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).