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

C14H20N2OS — CID 43229078

IUPAC6-(hexylamino)-4H-1,4-benzothiazin-3-one
SMILESCCCCCCNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C14H20N2OS/c1-2-3-4-5-8-15-11-6-7-13-12(9-11)16-14(17)10-18-13/h6-7,9,15H,2-5,8,10H2,1H3,(H,16,17)
InChIKeyQCRMPRTXYCQPHW-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.72
Rot. Bonds6

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

6-(hexylamino)-4H-1,4-benzothiazin-3-one (PubChem CID 43229078) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 6-(hexylamino)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(hexylamino)-4H-1,4-benzothiazin-3-one
PubChem CID43229078
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name6-(hexylamino)-4H-1,4-benzothiazin-3-one
SMILESCCCCCCNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C14H20N2OS/c1-2-3-4-5-8-15-11-6-7-13-12(9-11)16-14(17)10-18-13/h6-7,9,15H,2-5,8,10H2,1H3,(H,16,17)
InChIKeyQCRMPRTXYCQPHW-UHFFFAOYSA-N
XLogP3.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(octylamino)-4H-1,4-benzothiazin-3-one
CID 43723115
6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one
CID 115203617
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
CID 60680899
6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one
CID 115206766
6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 103851322
6-[[2-methyl-1-(methylamino)propan-2-yl]amino]-4H-1,4-benzothiazin-3-one
CID 115132465
4-octyl-6-(octylamino)-1,4-benzothiazin-3-one
CID 10949499
6-[(1-propylpiperidin-4-yl)amino]-4H-1,4-benzothiazin-3-one
CID 43723132
6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116841577
6-(1-aminopropan-2-ylamino)-4H-1,4-benzothiazin-3-one
CID 103388562
6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 43723153

Frequently Asked Questions

What is the IUPAC name of 6-(hexylamino)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(hexylamino)-4H-1,4-benzothiazin-3-one (CID 43229078) is 6-(hexylamino)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(hexylamino)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(hexylamino)-4H-1,4-benzothiazin-3-one is CCCCCCNc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(hexylamino)-4H-1,4-benzothiazin-3-one?
The InChIKey is QCRMPRTXYCQPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-2-3-4-5-8-15-11-6-7-13-12(9-11)16-14(17)10-18-13/h6-7,9,15H,2-5,8,10H2,1H3,(H,16,17).
What are the key properties of 6-(hexylamino)-4H-1,4-benzothiazin-3-one?
6-(hexylamino)-4H-1,4-benzothiazin-3-one has a molecular weight of 264.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexylamino)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 43229078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).