2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid

C8H8N4O3S — CID 79273443

IUPAC2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1nncs1
InChIInChI=1S/C8H8N4O3S/c1-2-3-12(4-6(13)14)8(15)10-7-11-9-5-16-7/h1,5H,3-4H2,(H,13,14)(H,10,11,15)
InChIKeyYZLLXOYMHYRRPM-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.09
Rot. Bonds4

About 2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid

2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid (PubChem CID 79273443) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid
PubChem CID79273443
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1nncs1
InChIInChI=1S/C8H8N4O3S/c1-2-3-12(4-6(13)14)8(15)10-7-11-9-5-16-7/h1,5H,3-4H2,(H,13,14)(H,10,11,15)
InChIKeyYZLLXOYMHYRRPM-UHFFFAOYSA-N
XLogP0.09
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid (CID 79273443) is 2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)Nc1nncs1.
What is the InChIKey of 2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid?
The InChIKey is YZLLXOYMHYRRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3S/c1-2-3-12(4-6(13)14)8(15)10-7-11-9-5-16-7/h1,5H,3-4H2,(H,13,14)(H,10,11,15).
What are the key properties of 2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid?
2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid has a molecular weight of 240.24 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 79273443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).