2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid

C10H10BrN3O3S — CID 57368044

IUPAC2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESNC(=S)NN=Cc1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C10H10BrN3O3S/c11-7-1-2-8(17-5-9(15)16)6(3-7)4-13-14-10(12)18/h1-4H,5H2,(H,15,16)(H3,12,14,18)
InChIKeyXMIAPMUGGTWNDZ-UHFFFAOYSA-N
MW332.18 g/mol
LogP1.08
Rot. Bonds5

About 2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid

2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid (PubChem CID 57368044) has the molecular formula C10H10BrN3O3S and a molecular weight of 332.18 g/mol. Its IUPAC name is 2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
PubChem CID57368044
Molecular FormulaC10H10BrN3O3S
Molecular Weight332.18 g/mol
Exact Mass330.96
IUPAC Name2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESNC(=S)NN=Cc1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C10H10BrN3O3S/c11-7-1-2-8(17-5-9(15)16)6(3-7)4-13-14-10(12)18/h1-4H,5H2,(H,15,16)(H3,12,14,18)
InChIKeyXMIAPMUGGTWNDZ-UHFFFAOYSA-N
XLogP1.08
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 51.08
H-Bond Donors ≤ 53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid
CID 168534308
2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 5454865
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
CID 168535628
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 6108948
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 8990212
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168535799
2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316247
[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168535095

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid (CID 57368044) is 2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid is NC(=S)NN=Cc1cc(Br)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The InChIKey is XMIAPMUGGTWNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O3S/c11-7-1-2-8(17-5-9(15)16)6(3-7)4-13-14-10(12)18/h1-4H,5H2,(H,15,16)(H3,12,14,18).
What are the key properties of 2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid has a molecular weight of 332.18 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 57368044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).