3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine

C12H18N2O2S — CID 84635293

IUPAC3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
SMILESCc1ccc2c(c1)S(=O)(=O)CCN2CCCN
InChIInChI=1S/C12H18N2O2S/c1-10-3-4-11-12(9-10)17(15,16)8-7-14(11)6-2-5-13/h3-4,9H,2,5-8,13H2,1H3
InChIKeyNLJXKMFCFZCZEP-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.94
Rot. Bonds3

About 3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine

3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine (PubChem CID 84635293) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
PubChem CID84635293
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
SMILESCc1ccc2c(c1)S(=O)(=O)CCN2CCCN
InChIInChI=1S/C12H18N2O2S/c1-10-3-4-11-12(9-10)17(15,16)8-7-14(11)6-2-5-13/h3-4,9H,2,5-8,13H2,1H3
InChIKeyNLJXKMFCFZCZEP-UHFFFAOYSA-N
XLogP0.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
The IUPAC name of 3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine (CID 84635293) is 3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine.
What is the SMILES notation for 3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
The canonical SMILES for 3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine is Cc1ccc2c(c1)S(=O)(=O)CCN2CCCN.
What is the InChIKey of 3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
The InChIKey is NLJXKMFCFZCZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10-3-4-11-12(9-10)17(15,16)8-7-14(11)6-2-5-13/h3-4,9H,2,5-8,13H2,1H3.
What are the key properties of 3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine has a molecular weight of 254.35 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine is sourced from PubChem (CID 84635293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).