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

C11H14N2OS — CID 82494495

IUPAC6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
SMILESCCC(N)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H14N2OS/c1-2-8(12)7-3-4-10-9(5-7)13-11(14)6-15-10/h3-5,8H,2,6,12H2,1H3,(H,13,14)
InChIKeyKLNLAVAHRIGORR-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.14
Rot. Bonds2

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

6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one (PubChem CID 82494495) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
PubChem CID82494495
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
SMILESCCC(N)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H14N2OS/c1-2-8(12)7-3-4-10-9(5-7)13-11(14)6-15-10/h3-5,8H,2,6,12H2,1H3,(H,13,14)
InChIKeyKLNLAVAHRIGORR-UHFFFAOYSA-N
XLogP2.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one (CID 82494495) is 6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one is CCC(N)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is KLNLAVAHRIGORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-2-8(12)7-3-4-10-9(5-7)13-11(14)6-15-10/h3-5,8H,2,6,12H2,1H3,(H,13,14).
What are the key properties of 6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one?
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 222.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 82494495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).