[2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate

C11H12BrN3O3S — CID 19618040

IUPAC[2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(N)=S)cc(Br)c1OC(C)=O
InChIInChI=1S/C11H12BrN3O3S/c1-6(16)18-10-8(12)3-7(4-9(10)17-2)5-14-15-11(13)19/h3-5H,1-2H3,(H3,13,15,19)/b14-5+
InChIKeyYJQCFNAESQKPCJ-LHHJGKSTSA-N
MW346.21 g/mol
LogP1.55
Rot. Bonds4

About [2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate

[2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate (PubChem CID 19618040) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is [2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate
PubChem CID19618040
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Name[2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(N)=S)cc(Br)c1OC(C)=O
InChIInChI=1S/C11H12BrN3O3S/c1-6(16)18-10-8(12)3-7(4-9(10)17-2)5-14-15-11(13)19/h3-5H,1-2H3,(H3,13,15,19)/b14-5+
InChIKeyYJQCFNAESQKPCJ-LHHJGKSTSA-N
XLogP1.55
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate?
The IUPAC name of [2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate (CID 19618040) is [2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate is COc1cc(/C=N/NC(N)=S)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate?
The InChIKey is YJQCFNAESQKPCJ-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H12BrN3O3S/c1-6(16)18-10-8(12)3-7(4-9(10)17-2)5-14-15-11(13)19/h3-5H,1-2H3,(H3,13,15,19)/b14-5+.
What are the key properties of [2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate?
[2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate has a molecular weight of 346.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 19618040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).