2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid

C11H13N3O4S — CID 803110

IUPAC2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=NNC(N)=S)ccc1OCC(=O)O
InChIInChI=1S/C11H13N3O4S/c1-17-9-4-7(5-13-14-11(12)19)2-3-8(9)18-6-10(15)16/h2-5H,6H2,1H3,(H,15,16)(H3,12,14,19)
InChIKeyXXOSFTQVWUVLJT-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.33
Rot. Bonds6

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

2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 803110) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
PubChem CID803110
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=NNC(N)=S)ccc1OCC(=O)O
InChIInChI=1S/C11H13N3O4S/c1-17-9-4-7(5-13-14-11(12)19)2-3-8(9)18-6-10(15)16/h2-5H,6H2,1H3,(H,15,16)(H3,12,14,19)
InChIKeyXXOSFTQVWUVLJT-UHFFFAOYSA-N
XLogP0.33
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.33
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-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 168534931
2-[4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 133169157
2-[4-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 19061536
2-[2-methoxy-4-[(Z)-[[2-(2-methylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8989984
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 168533266
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid (CID 803110) is 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid is COc1cc(C=NNC(N)=S)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is XXOSFTQVWUVLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-17-9-4-7(5-13-14-11(12)19)2-3-8(9)18-6-10(15)16/h2-5H,6H2,1H3,(H,15,16)(H3,12,14,19).
What are the key properties of 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 283.31 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 803110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).