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

C12H16N2OS2 — CID 115228289

IUPAC2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(CCNCS)cc2NC1=O
InChIInChI=1S/C12H16N2OS2/c1-8-12(15)14-10-6-9(4-5-13-7-16)2-3-11(10)17-8/h2-3,6,8,13,16H,4-5,7H2,1H3,(H,14,15)
InChIKeyBRRLUVWXUJFLPS-UHFFFAOYSA-N
MW268.41 g/mol
LogP2.14
Rot. Bonds4

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

2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 115228289) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
PubChem CID115228289
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(CCNCS)cc2NC1=O
InChIInChI=1S/C12H16N2OS2/c1-8-12(15)14-10-6-9(4-5-13-7-16)2-3-11(10)17-8/h2-3,6,8,13,16H,4-5,7H2,1H3,(H,14,15)
InChIKeyBRRLUVWXUJFLPS-UHFFFAOYSA-N
XLogP2.14
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094
6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115258899
6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115260828
4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 82479571
6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228287
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
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
6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116924753
N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550200
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one (CID 115228289) is 2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(CCNCS)cc2NC1=O.
What is the InChIKey of 2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is BRRLUVWXUJFLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-8-12(15)14-10-6-9(4-5-13-7-16)2-3-11(10)17-8/h2-3,6,8,13,16H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one?
2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 268.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115228289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).