[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate

C23H20FN3O3S — CID 4240915

IUPAC[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(C=NNC(=S)NCc2ccccc2)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O3S/c1-29-21-13-17(15-26-27-23(31)25-14-16-5-3-2-4-6-16)7-12-20(21)30-22(28)18-8-10-19(24)11-9-18/h2-13,15H,14H2,1H3,(H2,25,27,31)
InChIKeyJSQJXLHHWXMVPO-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.05
Rot. Bonds7

About [4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate

[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 4240915) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is [4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
PubChem CID4240915
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(C=NNC(=S)NCc2ccccc2)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O3S/c1-29-21-13-17(15-26-27-23(31)25-14-16-5-3-2-4-6-16)7-12-20(21)30-22(28)18-8-10-19(24)11-9-18/h2-13,15H,14H2,1H3,(H2,25,27,31)
InChIKeyJSQJXLHHWXMVPO-UHFFFAOYSA-N
XLogP4.05
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6007667
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 110338066
2-[4-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-2,6-dimethoxyphenoxy]acetamide
CID 8871416
[4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1035543
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 3968438
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
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 16553739
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 2396035

Frequently Asked Questions

What is the IUPAC name of [4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 4240915) is [4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate is COc1cc(C=NNC(=S)NCc2ccccc2)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is JSQJXLHHWXMVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-29-21-13-17(15-26-27-23(31)25-14-16-5-3-2-4-6-16)7-12-20(21)30-22(28)18-8-10-19(24)11-9-18/h2-13,15H,14H2,1H3,(H2,25,27,31).
What are the key properties of [4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate?
[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 437.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 4240915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).