methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate

C11H12N2O2S — CID 116828018

IUPACmethyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate
SMILESC/N=C(\SC)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H12N2O2S/c1-12-11(16-2)7-3-4-9-8(5-7)13-10(14)6-15-9/h3-5H,6H2,1-2H3,(H,13,14)/b12-11-
InChIKeySUZRRFLIYHYVPE-QXMHVHEDSA-N
MW236.30 g/mol
LogP1.76
Rot. Bonds1

About methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate

methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate (PubChem CID 116828018) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate.

Molecular Properties

Compound Namemethyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate
PubChem CID116828018
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Namemethyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate
SMILESC/N=C(\SC)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H12N2O2S/c1-12-11(16-2)7-3-4-9-8(5-7)13-10(14)6-15-9/h3-5H,6H2,1-2H3,(H,13,14)/b12-11-
InChIKeySUZRRFLIYHYVPE-QXMHVHEDSA-N
XLogP1.76
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
CID 57415809
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
N-(4-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763806
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate?
The IUPAC name of methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate (CID 116828018) is methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate.
What is the SMILES notation for methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate?
The canonical SMILES for methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate is C/N=C(\SC)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate?
The InChIKey is SUZRRFLIYHYVPE-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-12-11(16-2)7-3-4-9-8(5-7)13-10(14)6-15-9/h3-5H,6H2,1-2H3,(H,13,14)/b12-11-.
What are the key properties of methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate?
methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate has a molecular weight of 236.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate is sourced from PubChem (CID 116828018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).