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

C13H19N3OS — CID 116934368

IUPAC6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
SMILESCC(N)CCC(N)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H19N3OS/c1-8(14)2-4-10(15)9-3-5-12-11(6-9)16-13(17)7-18-12/h3,5-6,8,10H,2,4,7,14-15H2,1H3,(H,16,17)
InChIKeyPCMYXQQBILEUHY-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.86
Rot. Bonds4

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

6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one (PubChem CID 116934368) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
PubChem CID116934368
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
SMILESCC(N)CCC(N)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H19N3OS/c1-8(14)2-4-10(15)9-3-5-12-11(6-9)16-13(17)7-18-12/h3,5-6,8,10H,2,4,7,14-15H2,1H3,(H,16,17)
InChIKeyPCMYXQQBILEUHY-UHFFFAOYSA-N
XLogP1.86
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one (CID 116934368) is 6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one is CC(N)CCC(N)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is PCMYXQQBILEUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8(14)2-4-10(15)9-3-5-12-11(6-9)16-13(17)7-18-12/h3,5-6,8,10H,2,4,7,14-15H2,1H3,(H,16,17).
What are the key properties of 6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one?
6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 265.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116934368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).