4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid

C12H15N3O3S — CID 2872282

IUPAC4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15N3O3S/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyREQGIXNVVOGCDG-UHFFFAOYSA-N
MW281.34 g/mol
LogP-0.02
Rot. Bonds6

About 4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid

4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid (PubChem CID 2872282) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid
PubChem CID2872282
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15N3O3S/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyREQGIXNVVOGCDG-UHFFFAOYSA-N
XLogP-0.02
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.02
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 4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid (CID 2872282) is 4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid is NC(=O)CC(NC(=S)NCc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid?
The InChIKey is REQGIXNVVOGCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid?
4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid has a molecular weight of 281.34 g/mol, XLogP of -0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(benzylcarbamothioylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2872282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).