6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one

C10H12N2OS2 — CID 115227964

IUPAC6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one
SMILESNCc1ccc2c(c1)N(CS)C(=O)CS2
InChIInChI=1S/C10H12N2OS2/c11-4-7-1-2-9-8(3-7)12(6-14)10(13)5-15-9/h1-3,14H,4-6,11H2
InChIKeyQFEXSDHFIVEOGR-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.47
Rot. Bonds2

About 6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one

6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one (PubChem CID 115227964) has the molecular formula C10H12N2OS2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one
PubChem CID115227964
Molecular FormulaC10H12N2OS2
Molecular Weight240.35 g/mol
Exact Mass240.04
IUPAC Name6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one
SMILESNCc1ccc2c(c1)N(CS)C(=O)CS2
InChIInChI=1S/C10H12N2OS2/c11-4-7-1-2-9-8(3-7)12(6-14)10(13)5-15-9/h1-3,14H,4-6,11H2
InChIKeyQFEXSDHFIVEOGR-UHFFFAOYSA-N
XLogP1.47
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(aminomethyl)-4-(chloromethyl)-1,4-benzothiazin-3-one
CID 115263062
2-[6-(2-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 115131264
6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one
CID 115227916
4-(2-aminoethyl)-6-(methylamino)-1,4-benzothiazin-3-one
CID 115195267
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
6-bromo-4-ethyl-1,4-benzothiazin-3-one
CID 84615722
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433
4-ethyl-6-(methylamino)-1,4-benzothiazin-3-one
CID 115259339
4-methyl-6-[2-(methylamino)ethyl]-1,4-benzothiazin-3-one
CID 117043792
6-amino-4-(2-sulfanylacetyl)-1,4-benzothiazin-3-one
CID 115166954
2-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)acetonitrile
CID 84616133
4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 774117

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one (CID 115227964) is 6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one is NCc1ccc2c(c1)N(CS)C(=O)CS2.
What is the InChIKey of 6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one?
The InChIKey is QFEXSDHFIVEOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS2/c11-4-7-1-2-9-8(3-7)12(6-14)10(13)5-15-9/h1-3,14H,4-6,11H2.
What are the key properties of 6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one?
6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one has a molecular weight of 240.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-(sulfanylmethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 115227964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).