2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid

C12H15N3O3S — CID 6294513

IUPAC2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid
SMILESC/C(Cc1ccccc1OCC(=O)O)=N/NC(N)=S
InChIInChI=1S/C12H15N3O3S/c1-8(14-15-12(13)19)6-9-4-2-3-5-10(9)18-7-11(16)17/h2-5H,6-7H2,1H3,(H,16,17)(H3,13,15,19)/b14-8-
InChIKeyUBQWLKGXGSGOKN-ZSOIEALJSA-N
MW281.34 g/mol
LogP0.90
Rot. Bonds6

About 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid

2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid (PubChem CID 6294513) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid
PubChem CID6294513
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid
SMILESC/C(Cc1ccccc1OCC(=O)O)=N/NC(N)=S
InChIInChI=1S/C12H15N3O3S/c1-8(14-15-12(13)19)6-9-4-2-3-5-10(9)18-7-11(16)17/h2-5H,6-7H2,1H3,(H,16,17)(H3,13,15,19)/b14-8-
InChIKeyUBQWLKGXGSGOKN-ZSOIEALJSA-N
XLogP0.90
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.90
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'}

Analyze 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-1-(2-hydroxyphenoxy)propan-2-ylideneamino]thiourea
CID 7346890
2-[(2Z)-2-(carbamothioylhydrazinylidene)propoxy]benzoate
CID 7659258
2-[2-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]oxyphenoxy]acetate
CID 6901056
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
2-[2-(hydrazinylmethyl)phenoxy]acetic acid
CID 130403139
2-[2-(2-aminopropyl)phenoxy]acetic acid
CID 170890895
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
2-[2-(fluoromethyl)phenoxy]acetic acid
CID 70537240
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
[(Z)-4-phenylbutan-2-ylideneamino]thiourea
CID 5360785
2-[2-(anilinomethyl)phenoxy]acetic acid
CID 126116290
N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide
CID 54332763

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid (CID 6294513) is 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid is C/C(Cc1ccccc1OCC(=O)O)=N/NC(N)=S.
What is the InChIKey of 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid?
The InChIKey is UBQWLKGXGSGOKN-ZSOIEALJSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8(14-15-12(13)19)6-9-4-2-3-5-10(9)18-7-11(16)17/h2-5H,6-7H2,1H3,(H,16,17)(H3,13,15,19)/b14-8-.
What are the key properties of 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid?
2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2Z)-2-(carbamothioylhydrazinylidene)propyl]phenoxy]acetic acid is sourced from PubChem (CID 6294513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).