1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea

C22H20FN3OS — CID 6875388

IUPAC1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESFc1ccccc1COc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C22H20FN3OS/c23-21-9-5-4-8-19(21)16-27-20-12-10-18(11-13-20)15-25-26-22(28)24-14-17-6-2-1-3-7-17/h1-13,15H,14,16H2,(H2,24,26,28)/b25-15+
InChIKeyAUGZUHDWHQVHGW-MFKUBSTISA-N
MW393.49 g/mol
LogP4.40
Rot. Bonds7

About 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea

1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 6875388) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID6875388
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESFc1ccccc1COc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C22H20FN3OS/c23-21-9-5-4-8-19(21)16-27-20-12-10-18(11-13-20)15-25-26-22(28)24-14-17-6-2-1-3-7-17/h1-13,15H,14,16H2,(H2,24,26,28)/b25-15+
InChIKeyAUGZUHDWHQVHGW-MFKUBSTISA-N
XLogP4.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.40
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-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]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-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 6875388) is 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea is Fc1ccccc1COc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is AUGZUHDWHQVHGW-MFKUBSTISA-N. The full InChI is InChI=1S/C22H20FN3OS/c23-21-9-5-4-8-19(21)16-27-20-12-10-18(11-13-20)15-25-26-22(28)24-14-17-6-2-1-3-7-17/h1-13,15H,14,16H2,(H2,24,26,28)/b25-15+.
What are the key properties of 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 393.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6875388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).