1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea

C15H11BrCl2FN3OS — CID 2766542

IUPAC1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea
SMILESFc1cc(Br)ccc1NC(=S)N=CNOCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11BrCl2FN3OS/c16-10-2-4-14(13(19)5-10)22-15(24)20-8-21-23-7-9-1-3-11(17)6-12(9)18/h1-6,8H,7H2,(H2,20,21,22,24)
InChIKeyVETOPXOFKNQDDT-UHFFFAOYSA-N
MW451.15 g/mol
LogP5.34
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea

1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea (PubChem CID 2766542) has the molecular formula C15H11BrCl2FN3OS and a molecular weight of 451.15 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea
PubChem CID2766542
Molecular FormulaC15H11BrCl2FN3OS
Molecular Weight451.15 g/mol
Exact Mass448.92
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea
SMILESFc1cc(Br)ccc1NC(=S)N=CNOCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11BrCl2FN3OS/c16-10-2-4-14(13(19)5-10)22-15(24)20-8-21-23-7-9-1-3-11(17)6-12(9)18/h1-6,8H,7H2,(H2,20,21,22,24)
InChIKeyVETOPXOFKNQDDT-UHFFFAOYSA-N
XLogP5.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.15
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea (CID 2766542) is 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea is Fc1cc(Br)ccc1NC(=S)N=CNOCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea?
The InChIKey is VETOPXOFKNQDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2FN3OS/c16-10-2-4-14(13(19)5-10)22-15(24)20-8-21-23-7-9-1-3-11(17)6-12(9)18/h1-6,8H,7H2,(H2,20,21,22,24).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea has a molecular weight of 451.15 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea is sourced from PubChem (CID 2766542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).