2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine

C12H14N2S — CID 71062404

IUPAC2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine
SMILESNC1NC2=c3ccccc3=CCC2CS1
InChIInChI=1S/C12H14N2S/c13-12-14-11-9(7-15-12)6-5-8-3-1-2-4-10(8)11/h1-5,9,12,14H,6-7,13H2
InChIKeyUSVYUSRFKGSAKB-UHFFFAOYSA-N
MW218.33 g/mol
LogP0.17
Rot. Bonds

About 2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine

2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine (PubChem CID 71062404) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine.

Molecular Properties

Compound Name2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine
PubChem CID71062404
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine
SMILESNC1NC2=c3ccccc3=CCC2CS1
InChIInChI=1S/C12H14N2S/c13-12-14-11-9(7-15-12)6-5-8-3-1-2-4-10(8)11/h1-5,9,12,14H,6-7,13H2
InChIKeyUSVYUSRFKGSAKB-UHFFFAOYSA-N
XLogP0.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine?
The IUPAC name of 2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine (CID 71062404) is 2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine.
What is the SMILES notation for 2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine?
The canonical SMILES for 2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine is NC1NC2=c3ccccc3=CCC2CS1.
What is the InChIKey of 2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine?
The InChIKey is USVYUSRFKGSAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c13-12-14-11-9(7-15-12)6-5-8-3-1-2-4-10(8)11/h1-5,9,12,14H,6-7,13H2.
What are the key properties of 2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine?
2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine has a molecular weight of 218.33 g/mol, XLogP of 0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,5-tetrahydro-1H-benzo[h][3,1]benzothiazin-2-amine is sourced from PubChem (CID 71062404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).