6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one

C9H10N2OS2 — CID 115227650

IUPAC6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCS)cc2N1
InChIInChI=1S/C9H10N2OS2/c12-9-4-14-8-2-1-6(10-5-13)3-7(8)11-9/h1-3,10,13H,4-5H2,(H,11,12)
InChIKeyYRNBGQVRODCWCI-UHFFFAOYSA-N
MW226.33 g/mol
LogP2.03
Rot. Bonds2

About 6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one

6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one (PubChem CID 115227650) has the molecular formula C9H10N2OS2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
PubChem CID115227650
Molecular FormulaC9H10N2OS2
Molecular Weight226.33 g/mol
Exact Mass226.02
IUPAC Name6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCS)cc2N1
InChIInChI=1S/C9H10N2OS2/c12-9-4-14-8-2-1-6(10-5-13)3-7(8)11-9/h1-3,10,13H,4-5H2,(H,11,12)
InChIKeyYRNBGQVRODCWCI-UHFFFAOYSA-N
XLogP2.03
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
CID 60680899
6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 43723153
6-(hexylamino)-4H-1,4-benzothiazin-3-one
CID 43229078
6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one
CID 81411832
6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one
CID 115206766
6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 103851322
6-(octylamino)-4H-1,4-benzothiazin-3-one
CID 43723115
6-[[2-methyl-1-(methylamino)propan-2-yl]amino]-4H-1,4-benzothiazin-3-one
CID 115132465
6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 55024880
6-[(4-amino-2-methylbutyl)amino]-4H-1,4-benzothiazin-3-one
CID 115202348
6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one
CID 115203617

Frequently Asked Questions

What is the IUPAC name of 6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one (CID 115227650) is 6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(NCS)cc2N1.
What is the InChIKey of 6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one?
The InChIKey is YRNBGQVRODCWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS2/c12-9-4-14-8-2-1-6(10-5-13)3-7(8)11-9/h1-3,10,13H,4-5H2,(H,11,12).
What are the key properties of 6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one?
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one has a molecular weight of 226.33 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115227650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).