1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea

C16H16BrN3O3 — CID 3384684

IUPAC1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea
SMILESCOc1cc(OC)c(C=NNC(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C16H16BrN3O3/c1-22-14-9-15(23-2)13(17)8-11(14)10-18-20-16(21)19-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,19,20,21)
InChIKeyPSYVNNPIGUAFIM-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.62
Rot. Bonds5

About 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea

1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea (PubChem CID 3384684) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea
PubChem CID3384684
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea
SMILESCOc1cc(OC)c(C=NNC(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C16H16BrN3O3/c1-22-14-9-15(23-2)13(17)8-11(14)10-18-20-16(21)19-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,19,20,21)
InChIKeyPSYVNNPIGUAFIM-UHFFFAOYSA-N
XLogP3.62
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea (CID 3384684) is 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea is COc1cc(OC)c(C=NNC(=O)Nc2ccccc2)cc1Br.
What is the InChIKey of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea?
The InChIKey is PSYVNNPIGUAFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-22-14-9-15(23-2)13(17)8-11(14)10-18-20-16(21)19-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea?
1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea has a molecular weight of 378.23 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 3384684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).