2-(carbamothioylhydrazinylidene)-2-phenylacetic acid

C9H9N3O2S — CID 71951536

IUPAC2-(carbamothioylhydrazinylidene)-2-phenylacetic acid
SMILESNC(=S)NN=C(C(=O)O)c1ccccc1
InChIInChI=1S/C9H9N3O2S/c10-9(15)12-11-7(8(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H3,10,12,15)
InChIKeyVSHYBJSEEHYYNF-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.31
Rot. Bonds3

About 2-(carbamothioylhydrazinylidene)-2-phenylacetic acid

2-(carbamothioylhydrazinylidene)-2-phenylacetic acid (PubChem CID 71951536) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 2-(carbamothioylhydrazinylidene)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(carbamothioylhydrazinylidene)-2-phenylacetic acid
PubChem CID71951536
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name2-(carbamothioylhydrazinylidene)-2-phenylacetic acid
SMILESNC(=S)NN=C(C(=O)O)c1ccccc1
InChIInChI=1S/C9H9N3O2S/c10-9(15)12-11-7(8(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H3,10,12,15)
InChIKeyVSHYBJSEEHYYNF-UHFFFAOYSA-N
XLogP0.31
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(carbamothioylhydrazinylidene)-2-phenylacetic acid?
The IUPAC name of 2-(carbamothioylhydrazinylidene)-2-phenylacetic acid (CID 71951536) is 2-(carbamothioylhydrazinylidene)-2-phenylacetic acid.
What is the SMILES notation for 2-(carbamothioylhydrazinylidene)-2-phenylacetic acid?
The canonical SMILES for 2-(carbamothioylhydrazinylidene)-2-phenylacetic acid is NC(=S)NN=C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(carbamothioylhydrazinylidene)-2-phenylacetic acid?
The InChIKey is VSHYBJSEEHYYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c10-9(15)12-11-7(8(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H3,10,12,15).
What are the key properties of 2-(carbamothioylhydrazinylidene)-2-phenylacetic acid?
2-(carbamothioylhydrazinylidene)-2-phenylacetic acid has a molecular weight of 223.26 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamothioylhydrazinylidene)-2-phenylacetic acid is sourced from PubChem (CID 71951536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).