2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C20H22BrFN4O3S — CID 4002096

IUPAC2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCNC(=S)NN=Cc1cc(Br)c(OCC(=O)Nc2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C20H22BrFN4O3S/c1-3-23-20(30)26-24-11-13-9-16(21)19(17(10-13)28-4-2)29-12-18(27)25-15-7-5-14(22)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,27)(H2,23,26,30)
InChIKeyMYKDKKWWGVCEFS-UHFFFAOYSA-N
MW497.39 g/mol
LogP3.82
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 4002096) has the molecular formula C20H22BrFN4O3S and a molecular weight of 497.39 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID4002096
Molecular FormulaC20H22BrFN4O3S
Molecular Weight497.39 g/mol
Exact Mass496.06
IUPAC Name2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCNC(=S)NN=Cc1cc(Br)c(OCC(=O)Nc2ccc(F)cc2)c(OCC)c1
InChIInChI=1S/C20H22BrFN4O3S/c1-3-23-20(30)26-24-11-13-9-16(21)19(17(10-13)28-4-2)29-12-18(27)25-15-7-5-14(22)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,27)(H2,23,26,30)
InChIKeyMYKDKKWWGVCEFS-UHFFFAOYSA-N
XLogP3.82
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 53.82
H-Bond Donors ≤ 53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377442
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126157083
2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide
CID 6174493
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4238343
2-[5-bromo-2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4997468
N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126326052
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126172893

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 4002096) is 2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is CCNC(=S)NN=Cc1cc(Br)c(OCC(=O)Nc2ccc(F)cc2)c(OCC)c1.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is MYKDKKWWGVCEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN4O3S/c1-3-23-20(30)26-24-11-13-9-16(21)19(17(10-13)28-4-2)29-12-18(27)25-15-7-5-14(22)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,27)(H2,23,26,30).
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 497.39 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4002096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).