1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea

C21H18FN3OS — CID 56971460

IUPAC1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
SMILESCc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C21H18FN3OS/c1-15-2-10-19(11-3-15)26-20-12-4-16(5-13-20)14-23-25-21(27)24-18-8-6-17(22)7-9-18/h2-14H,1H3,(H2,24,25,27)/b23-14+
InChIKeyPMHIJLBTFOWVNY-OEAKJJBVSA-N
MW379.46 g/mol
LogP5.25
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea

1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea (PubChem CID 56971460) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
PubChem CID56971460
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
SMILESCc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C21H18FN3OS/c1-15-2-10-19(11-3-15)26-20-12-4-16(5-13-20)14-23-25-21(27)24-18-8-6-17(22)7-9-18/h2-14H,1H3,(H2,24,25,27)/b23-14+
InChIKeyPMHIJLBTFOWVNY-OEAKJJBVSA-N
XLogP5.25
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]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-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea (CID 56971460) is 1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea is Cc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea?
The InChIKey is PMHIJLBTFOWVNY-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-15-2-10-19(11-3-15)26-20-12-4-16(5-13-20)14-23-25-21(27)24-18-8-6-17(22)7-9-18/h2-14H,1H3,(H2,24,25,27)/b23-14+.
What are the key properties of 1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea?
1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea has a molecular weight of 379.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 56971460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).