[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate

C17H16FN3O2S — CID 110341082

IUPAC[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
SMILESCCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3O2S/c1-2-19-17(24)21-20-11-12-3-9-15(10-4-12)23-16(22)13-5-7-14(18)8-6-13/h3-11H,2H2,1H3,(H2,19,21,24)/b20-11+
InChIKeyTZOWZOIWMHTHSW-RGVLZGJSSA-N
MW345.40 g/mol
LogP2.86
Rot. Bonds5

About [4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate

[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate (PubChem CID 110341082) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is [4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
PubChem CID110341082
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
SMILESCCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3O2S/c1-2-19-17(24)21-20-11-12-3-9-15(10-4-12)23-16(22)13-5-7-14(18)8-6-13/h3-11H,2H2,1H3,(H2,19,21,24)/b20-11+
InChIKeyTZOWZOIWMHTHSW-RGVLZGJSSA-N
XLogP2.86
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.86
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5006499
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3346700
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 40963720
[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 110509030
4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110341095
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3255877
1-ethyl-3-[[4-(4-fluorophenoxy)phenyl]methylideneamino]urea
CID 54299354
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 576711
methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 3606509
[4-[(E)-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 110341092
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate (CID 110341082) is [4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate is CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate?
The InChIKey is TZOWZOIWMHTHSW-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-2-19-17(24)21-20-11-12-3-9-15(10-4-12)23-16(22)13-5-7-14(18)8-6-13/h3-11H,2H2,1H3,(H2,19,21,24)/b20-11+.
What are the key properties of [4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate?
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate has a molecular weight of 345.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 110341082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).