ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate

C14H18BrN3O4S — CID 168535693

IUPACethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(N)=S)cc1OCC
InChIInChI=1S/C14H18BrN3O4S/c1-3-20-11-6-9(7-17-18-14(16)23)5-10(15)13(11)22-8-12(19)21-4-2/h5-7H,3-4,8H2,1-2H3,(H3,16,18,23)
InChIKeyBIOBDAYMVJHCRP-UHFFFAOYSA-N
MW404.29 g/mol
LogP1.96
Rot. Bonds8

About ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate (PubChem CID 168535693) has the molecular formula C14H18BrN3O4S and a molecular weight of 404.29 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
PubChem CID168535693
Molecular FormulaC14H18BrN3O4S
Molecular Weight404.29 g/mol
Exact Mass403.02
IUPAC Nameethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(N)=S)cc1OCC
InChIInChI=1S/C14H18BrN3O4S/c1-3-20-11-6-9(7-17-18-14(16)23)5-10(15)13(11)22-8-12(19)21-4-2/h5-7H,3-4,8H2,1-2H3,(H3,16,18,23)
InChIKeyBIOBDAYMVJHCRP-UHFFFAOYSA-N
XLogP1.96
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 2-[2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenoxy]acetate
CID 57361037
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 17245502
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383345
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea
CID 6872579
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
2-[2-bromo-4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 16553587
N'-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 9120919
methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126198692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate (CID 168535693) is ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=NNC(N)=S)cc1OCC.
What is the InChIKey of ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate?
The InChIKey is BIOBDAYMVJHCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O4S/c1-3-20-11-6-9(7-17-18-14(16)23)5-10(15)13(11)22-8-12(19)21-4-2/h5-7H,3-4,8H2,1-2H3,(H3,16,18,23).
What are the key properties of ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate?
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 404.29 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 168535693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).