1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea

C13H13BrN4O3 — CID 137250725

IUPAC1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea
SMILES[H]/N=N/NC(=O)Nc1coc(Br)c1COc1ccccc1C
InChIInChI=1S/C13H13BrN4O3/c1-8-4-2-3-5-11(8)20-6-9-10(7-21-12(9)14)16-13(19)17-18-15/h2-5,7H,6H2,1H3,(H3,15,16,17,19)
InChIKeyVHFXPYMSDJFMDQ-UHFFFAOYSA-N
MW353.18 g/mol
LogP4.00
Rot. Bonds5

About 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea

1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea (PubChem CID 137250725) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea.

Molecular Properties

Compound Name1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea
PubChem CID137250725
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea
SMILES[H]/N=N/NC(=O)Nc1coc(Br)c1COc1ccccc1C
InChIInChI=1S/C13H13BrN4O3/c1-8-4-2-3-5-11(8)20-6-9-10(7-21-12(9)14)16-13(19)17-18-15/h2-5,7H,6H2,1H3,(H3,15,16,17,19)
InChIKeyVHFXPYMSDJFMDQ-UHFFFAOYSA-N
XLogP4.00
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea
CID 144597668
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane
CID 144597667
3-[5-cyclopropyl-4-[(2-methylphenoxy)methyl]-1H-pyrazol-3-yl]-1-diazenyl-1-methylurea
CID 137250692
1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5233343
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352
1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 5240858
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135688686
1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3554168
1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea
CID 129038805
5-[(2-methylphenoxy)methyl]-N-(2-methylphenyl)furan-2-carboxamide
CID 6460539
[2-(2-bromoanilino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555539
1-(dimethylamino)-3-[2-methyl-6-[(2-methylphenoxy)methyl]phenyl]urea
CID 139712771

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea?
The IUPAC name of 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea (CID 137250725) is 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea.
What is the SMILES notation for 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea?
The canonical SMILES for 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea is [H]/N=N/NC(=O)Nc1coc(Br)c1COc1ccccc1C.
What is the InChIKey of 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea?
The InChIKey is VHFXPYMSDJFMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-8-4-2-3-5-11(8)20-6-9-10(7-21-12(9)14)16-13(19)17-18-15/h2-5,7H,6H2,1H3,(H3,15,16,17,19).
What are the key properties of 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea?
1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea has a molecular weight of 353.18 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-[(2-methylphenoxy)methyl]furan-3-yl]-3-diazenylurea is sourced from PubChem (CID 137250725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).