2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid

C14H17N3O3S — CID 6905615

IUPAC2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESC=C(C)CNC(=S)N/N=C/c1ccccc1OCC(=O)O
InChIInChI=1S/C14H17N3O3S/c1-10(2)7-15-14(21)17-16-8-11-5-3-4-6-12(11)20-9-13(18)19/h3-6,8H,1,7,9H2,2H3,(H,18,19)(H2,15,17,21)/b16-8+
InChIKeyAITUOOIZKFEHRQ-LZYBPNLTSA-N
MW307.38 g/mol
LogP1.52
Rot. Bonds7

About 2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid

2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid (PubChem CID 6905615) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
PubChem CID6905615
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESC=C(C)CNC(=S)N/N=C/c1ccccc1OCC(=O)O
InChIInChI=1S/C14H17N3O3S/c1-10(2)7-15-14(21)17-16-8-11-5-3-4-6-12(11)20-9-13(18)19/h3-6,8H,1,7,9H2,2H3,(H,18,19)(H2,15,17,21)/b16-8+
InChIKeyAITUOOIZKFEHRQ-LZYBPNLTSA-N
XLogP1.52
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid (CID 6905615) is 2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid is C=C(C)CNC(=S)N/N=C/c1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
The InChIKey is AITUOOIZKFEHRQ-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10(2)7-15-14(21)17-16-8-11-5-3-4-6-12(11)20-9-13(18)19/h3-6,8H,1,7,9H2,2H3,(H,18,19)(H2,15,17,21)/b16-8+.
What are the key properties of 2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid?
2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid has a molecular weight of 307.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 6905615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).