6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one

C11H16N4OS — CID 115260828

IUPAC6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(CNCNN)cc2NC1=O
InChIInChI=1S/C11H16N4OS/c1-7-11(16)15-9-4-8(5-13-6-14-12)2-3-10(9)17-7/h2-4,7,13-14H,5-6,12H2,1H3,(H,15,16)
InChIKeyVSDSVDPCGWPASB-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.63
Rot. Bonds4

About 6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one

6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 115260828) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID115260828
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(CNCNN)cc2NC1=O
InChIInChI=1S/C11H16N4OS/c1-7-11(16)15-9-4-8(5-13-6-14-12)2-3-10(9)17-7/h2-4,7,13-14H,5-6,12H2,1H3,(H,15,16)
InChIKeyVSDSVDPCGWPASB-UHFFFAOYSA-N
XLogP0.63
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094
2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228289
6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116924753
6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115258899
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089
2-methyl-6-[[methyl(propan-2-yl)amino]methyl]-4H-1,4-benzothiazin-3-one
CID 117044059
2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 116927683
N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581
4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 82479571
N-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147666
N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 75417289

Frequently Asked Questions

What is the IUPAC name of 6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one (CID 115260828) is 6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(CNCNN)cc2NC1=O.
What is the InChIKey of 6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is VSDSVDPCGWPASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-7-11(16)15-9-4-8(5-13-6-14-12)2-3-10(9)17-7/h2-4,7,13-14H,5-6,12H2,1H3,(H,15,16).
What are the key properties of 6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one?
6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 252.34 g/mol, XLogP of 0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115260828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).