2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide

C19H21BrN4O3S — CID 6185154

IUPAC2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESCCNC(=S)N/N=C\c1cc(OC)c(OCC(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C19H21BrN4O3S/c1-3-21-19(28)24-22-11-13-9-16(26-2)17(10-15(13)20)27-12-18(25)23-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,25)(H2,21,24,28)/b22-11-
InChIKeySAKOBTJAHUWZFU-JJFYIABZSA-N
MW465.37 g/mol
LogP3.29
Rot. Bonds8

About 2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 6185154) has the molecular formula C19H21BrN4O3S and a molecular weight of 465.37 g/mol. Its IUPAC name is 2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
PubChem CID6185154
Molecular FormulaC19H21BrN4O3S
Molecular Weight465.37 g/mol
Exact Mass464.05
IUPAC Name2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESCCNC(=S)N/N=C\c1cc(OC)c(OCC(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C19H21BrN4O3S/c1-3-21-19(28)24-22-11-13-9-16(26-2)17(10-15(13)20)27-12-18(25)23-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,25)(H2,21,24,28)/b22-11-
InChIKeySAKOBTJAHUWZFU-JJFYIABZSA-N
XLogP3.29
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.29
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

2-[5-bromo-2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4997468
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 57365578
2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide
CID 6174493
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196560
2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126234261
2-[5-bromo-2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-N-phenylacetamide
CID 19617616
N-benzyl-2-[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383368
N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126197913
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
N-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4651004
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 1225246
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 126181829

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 6185154) is 2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide is CCNC(=S)N/N=C\c1cc(OC)c(OCC(=O)Nc2ccccc2)cc1Br.
What is the InChIKey of 2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is SAKOBTJAHUWZFU-JJFYIABZSA-N. The full InChI is InChI=1S/C19H21BrN4O3S/c1-3-21-19(28)24-22-11-13-9-16(26-2)17(10-15(13)20)27-12-18(25)23-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,25)(H2,21,24,28)/b22-11-.
What are the key properties of 2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 465.37 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 6185154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).