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

C15H12Cl2FN3OS — CID 2766540

IUPAC1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N=CNOCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H12Cl2FN3OS/c16-11-2-1-10(14(17)7-11)8-22-20-9-19-15(23)21-13-5-3-12(18)4-6-13/h1-7,9H,8H2,(H2,19,20,21,23)
InChIKeyIRMCUPKGRJMYAI-UHFFFAOYSA-N
MW372.25 g/mol
LogP4.58
Rot. Bonds5

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

1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea (PubChem CID 2766540) has the molecular formula C15H12Cl2FN3OS and a molecular weight of 372.25 g/mol. Its IUPAC name is 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea
PubChem CID2766540
Molecular FormulaC15H12Cl2FN3OS
Molecular Weight372.25 g/mol
Exact Mass371.01
IUPAC Name1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N=CNOCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C15H12Cl2FN3OS/c16-11-2-1-10(14(17)7-11)8-22-20-9-19-15(23)21-13-5-3-12(18)4-6-13/h1-7,9H,8H2,(H2,19,20,21,23)
InChIKeyIRMCUPKGRJMYAI-UHFFFAOYSA-N
XLogP4.58
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.58
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-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)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-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea (CID 2766540) is 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)N=CNOCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea?
The InChIKey is IRMCUPKGRJMYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FN3OS/c16-11-2-1-10(14(17)7-11)8-22-20-9-19-15(23)21-13-5-3-12(18)4-6-13/h1-7,9H,8H2,(H2,19,20,21,23).
What are the key properties of 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea?
1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea has a molecular weight of 372.25 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 2766540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).