6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid

C10H10N2O3S — CID 115169850

IUPAC6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid
SMILESCNc1ccc2c(c1)N(C(=O)S)C(=O)CO2
InChIInChI=1S/C10H10N2O3S/c1-11-6-2-3-8-7(4-6)12(10(14)16)9(13)5-15-8/h2-4,11H,5H2,1H3,(H,14,16)
InChIKeyDGRORFNKTLHBDH-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.50
Rot. Bonds1

About 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid

6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid (PubChem CID 115169850) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid.

Molecular Properties

Compound Name6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid
PubChem CID115169850
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid
SMILESCNc1ccc2c(c1)N(C(=O)S)C(=O)CO2
InChIInChI=1S/C10H10N2O3S/c1-11-6-2-3-8-7(4-6)12(10(14)16)9(13)5-15-8/h2-4,11H,5H2,1H3,(H,14,16)
InChIKeyDGRORFNKTLHBDH-UHFFFAOYSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione
CID 115175502
methyl 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carboxylate
CID 115190502
6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one
CID 115167767
2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 115219347
6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
CID 115257791
6-(methylamino)-4-piperidin-4-yl-1,4-benzoxazin-3-one
CID 115118403
6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 115165589
4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115140193
6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115178563
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 146081080

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid?
The IUPAC name of 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid (CID 115169850) is 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid.
What is the SMILES notation for 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid?
The canonical SMILES for 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid is CNc1ccc2c(c1)N(C(=O)S)C(=O)CO2.
What is the InChIKey of 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid?
The InChIKey is DGRORFNKTLHBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-11-6-2-3-8-7(4-6)12(10(14)16)9(13)5-15-8/h2-4,11H,5H2,1H3,(H,14,16).
What are the key properties of 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid?
6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid has a molecular weight of 238.27 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid is sourced from PubChem (CID 115169850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).