[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

C14H15BrN4O — CID 126002556

IUPAC[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(/C=N\NC(N)=O)c(C)n1-c1ccccc1Br
InChIInChI=1S/C14H15BrN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-6-4-3-5-12(13)15/h3-8H,1-2H3,(H3,16,18,20)/b17-8-
InChIKeyFUUISBVGYZMRLG-IUXPMGMMSA-N
MW335.21 g/mol
LogP2.86
Rot. Bonds3

About [(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (PubChem CID 126002556) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is [(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
PubChem CID126002556
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(/C=N\NC(N)=O)c(C)n1-c1ccccc1Br
InChIInChI=1S/C14H15BrN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-6-4-3-5-12(13)15/h3-8H,1-2H3,(H3,16,18,20)/b17-8-
InChIKeyFUUISBVGYZMRLG-IUXPMGMMSA-N
XLogP2.86
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 17245370
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126002577
2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
CID 29147022
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659017
N-(4-bromophenyl)-N'-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]oxamide
CID 3734442
[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 878182
N-(2-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836922
N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126002183
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea
CID 6710855
N-(3-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836935
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126034875

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The IUPAC name of [(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (CID 126002556) is [(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.
What is the SMILES notation for [(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The canonical SMILES for [(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is Cc1cc(/C=N\NC(N)=O)c(C)n1-c1ccccc1Br.
What is the InChIKey of [(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The InChIKey is FUUISBVGYZMRLG-IUXPMGMMSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-6-4-3-5-12(13)15/h3-8H,1-2H3,(H3,16,18,20)/b17-8-.
What are the key properties of [(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea has a molecular weight of 335.21 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is sourced from PubChem (CID 126002556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).