2-(carboxymethylcarbamothioylamino)acetic acid

C5H8N2O4S — CID 22218994

IUPAC2-(carboxymethylcarbamothioylamino)acetic acid
SMILESO=C(O)CNC(=S)NCC(=O)O
InChIInChI=1S/C5H8N2O4S/c8-3(9)1-6-5(12)7-2-4(10)11/h1-2H2,(H,8,9)(H,10,11)(H2,6,7,12)
InChIKeyALQOYPWFXOSICY-UHFFFAOYSA-N
MW192.20 g/mol
LogP-1.38
Rot. Bonds4

About 2-(carboxymethylcarbamothioylamino)acetic acid

2-(carboxymethylcarbamothioylamino)acetic acid (PubChem CID 22218994) has the molecular formula C5H8N2O4S and a molecular weight of 192.20 g/mol. Its IUPAC name is 2-(carboxymethylcarbamothioylamino)acetic acid.

Molecular Properties

Compound Name2-(carboxymethylcarbamothioylamino)acetic acid
PubChem CID22218994
Molecular FormulaC5H8N2O4S
Molecular Weight192.20 g/mol
Exact Mass192.02
IUPAC Name2-(carboxymethylcarbamothioylamino)acetic acid
SMILESO=C(O)CNC(=S)NCC(=O)O
InChIInChI=1S/C5H8N2O4S/c8-3(9)1-6-5(12)7-2-4(10)11/h1-2H2,(H,8,9)(H,10,11)(H2,6,7,12)
InChIKeyALQOYPWFXOSICY-UHFFFAOYSA-N
XLogP-1.38
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylcarbamothioylamino)acetic acid?
The IUPAC name of 2-(carboxymethylcarbamothioylamino)acetic acid (CID 22218994) is 2-(carboxymethylcarbamothioylamino)acetic acid.
What is the SMILES notation for 2-(carboxymethylcarbamothioylamino)acetic acid?
The canonical SMILES for 2-(carboxymethylcarbamothioylamino)acetic acid is O=C(O)CNC(=S)NCC(=O)O.
What is the InChIKey of 2-(carboxymethylcarbamothioylamino)acetic acid?
The InChIKey is ALQOYPWFXOSICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O4S/c8-3(9)1-6-5(12)7-2-4(10)11/h1-2H2,(H,8,9)(H,10,11)(H2,6,7,12).
What are the key properties of 2-(carboxymethylcarbamothioylamino)acetic acid?
2-(carboxymethylcarbamothioylamino)acetic acid has a molecular weight of 192.20 g/mol, XLogP of -1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylcarbamothioylamino)acetic acid is sourced from PubChem (CID 22218994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).