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

C23H22FN3O2S — CID 110338066

IUPAC1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCc1ccccc1F
InChIInChI=1S/C23H22FN3O2S/c1-28-22-13-18(11-12-21(22)29-16-19-9-5-6-10-20(19)24)15-26-27-23(30)25-14-17-7-3-2-4-8-17/h2-13,15H,14,16H2,1H3,(H2,25,27,30)/b26-15+
InChIKeyGCGAZUWYZKVYMJ-CVKSISIWSA-N
MW423.51 g/mol
LogP4.41
Rot. Bonds8

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

1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea (PubChem CID 110338066) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
PubChem CID110338066
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCc1ccccc1F
InChIInChI=1S/C23H22FN3O2S/c1-28-22-13-18(11-12-21(22)29-16-19-9-5-6-10-20(19)24)15-26-27-23(30)25-14-17-7-3-2-4-8-17/h2-13,15H,14,16H2,1H3,(H2,25,27,30)/b26-15+
InChIKeyGCGAZUWYZKVYMJ-CVKSISIWSA-N
XLogP4.41
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046
1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5349905
[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 5426340
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
N'-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-propyloxamide
CID 8930740
[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 4240915
1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 7453829
(Z)-N-[(2-fluorophenyl)methoxy]-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 7669404
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4258578
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
2-[4-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]-2,6-dimethoxyphenoxy]acetamide
CID 8826313
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126333322

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea (CID 110338066) is 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea is COc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCc1ccccc1F.
What is the InChIKey of 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is GCGAZUWYZKVYMJ-CVKSISIWSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-28-22-13-18(11-12-21(22)29-16-19-9-5-6-10-20(19)24)15-26-27-23(30)25-14-17-7-3-2-4-8-17/h2-13,15H,14,16H2,1H3,(H2,25,27,30)/b26-15+.
What are the key properties of 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 423.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 110338066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).