6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one

C12H17N3OS — CID 115196564

IUPAC6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
SMILESCC(N)CNCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H17N3OS/c1-8(13)5-14-6-9-2-3-11-10(4-9)15-12(16)7-17-11/h2-4,8,14H,5-7,13H2,1H3,(H,15,16)
InChIKeyUUVCAECOHCHGRD-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.17
Rot. Bonds4

About 6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one

6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 115196564) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
PubChem CID115196564
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
SMILESCC(N)CNCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H17N3OS/c1-8(13)5-14-6-9-2-3-11-10(4-9)15-12(16)7-17-11/h2-4,8,14H,5-7,13H2,1H3,(H,15,16)
InChIKeyUUVCAECOHCHGRD-UHFFFAOYSA-N
XLogP1.17
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one (CID 115196564) is 6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one is CC(N)CNCc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is UUVCAECOHCHGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8(13)5-14-6-9-2-3-11-10(4-9)15-12(16)7-17-11/h2-4,8,14H,5-7,13H2,1H3,(H,15,16).
What are the key properties of 6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one?
6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 251.36 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115196564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).