methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate

C5H8N2O4S — CID 91072870

IUPACmethyl 2-[formylcarbamoyl(sulfanyl)amino]acetate
SMILESCOC(=O)CN(S)C(=O)NC=O
InChIInChI=1S/C5H8N2O4S/c1-11-4(9)2-7(12)5(10)6-3-8/h3,12H,2H2,1H3,(H,6,8,10)
InChIKeyBCCUOYJDOHWRJU-UHFFFAOYSA-N
MW192.20 g/mol
LogP-0.83
Rot. Bonds3

About methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate

methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate (PubChem CID 91072870) has the molecular formula C5H8N2O4S and a molecular weight of 192.20 g/mol. Its IUPAC name is methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[formylcarbamoyl(sulfanyl)amino]acetate
PubChem CID91072870
Molecular FormulaC5H8N2O4S
Molecular Weight192.20 g/mol
Exact Mass192.02
IUPAC Namemethyl 2-[formylcarbamoyl(sulfanyl)amino]acetate
SMILESCOC(=O)CN(S)C(=O)NC=O
InChIInChI=1S/C5H8N2O4S/c1-11-4(9)2-7(12)5(10)6-3-8/h3,12H,2H2,1H3,(H,6,8,10)
InChIKeyBCCUOYJDOHWRJU-UHFFFAOYSA-N
XLogP-0.83
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate?
The IUPAC name of methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate (CID 91072870) is methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate.
What is the SMILES notation for methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate?
The canonical SMILES for methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate is COC(=O)CN(S)C(=O)NC=O.
What is the InChIKey of methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate?
The InChIKey is BCCUOYJDOHWRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O4S/c1-11-4(9)2-7(12)5(10)6-3-8/h3,12H,2H2,1H3,(H,6,8,10).
What are the key properties of methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate?
methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate has a molecular weight of 192.20 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[formylcarbamoyl(sulfanyl)amino]acetate is sourced from PubChem (CID 91072870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).