2-(methylcarbamothioylhydrazinylidene)propanoic acid

C5H9N3O2S — CID 5000662

IUPAC2-(methylcarbamothioylhydrazinylidene)propanoic acid
SMILESCNC(=S)NN=C(C)C(=O)O
InChIInChI=1S/C5H9N3O2S/c1-3(4(9)10)7-8-5(11)6-2/h1-2H3,(H,9,10)(H2,6,8,11)
InChIKeyCWAVTTZFFUNOFI-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.46
Rot. Bonds2

About 2-(methylcarbamothioylhydrazinylidene)propanoic acid

2-(methylcarbamothioylhydrazinylidene)propanoic acid (PubChem CID 5000662) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol. Its IUPAC name is 2-(methylcarbamothioylhydrazinylidene)propanoic acid.

Molecular Properties

Compound Name2-(methylcarbamothioylhydrazinylidene)propanoic acid
PubChem CID5000662
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Name2-(methylcarbamothioylhydrazinylidene)propanoic acid
SMILESCNC(=S)NN=C(C)C(=O)O
InChIInChI=1S/C5H9N3O2S/c1-3(4(9)10)7-8-5(11)6-2/h1-2H3,(H,9,10)(H2,6,8,11)
InChIKeyCWAVTTZFFUNOFI-UHFFFAOYSA-N
XLogP-0.46
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.46
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-(methylcarbamothioylhydrazinylidene)propanoic acid?
The IUPAC name of 2-(methylcarbamothioylhydrazinylidene)propanoic acid (CID 5000662) is 2-(methylcarbamothioylhydrazinylidene)propanoic acid.
What is the SMILES notation for 2-(methylcarbamothioylhydrazinylidene)propanoic acid?
The canonical SMILES for 2-(methylcarbamothioylhydrazinylidene)propanoic acid is CNC(=S)NN=C(C)C(=O)O.
What is the InChIKey of 2-(methylcarbamothioylhydrazinylidene)propanoic acid?
The InChIKey is CWAVTTZFFUNOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2S/c1-3(4(9)10)7-8-5(11)6-2/h1-2H3,(H,9,10)(H2,6,8,11).
What are the key properties of 2-(methylcarbamothioylhydrazinylidene)propanoic acid?
2-(methylcarbamothioylhydrazinylidene)propanoic acid has a molecular weight of 175.21 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylcarbamothioylhydrazinylidene)propanoic acid is sourced from PubChem (CID 5000662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).