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

C16H24N2OS — CID 43723115

IUPAC6-(octylamino)-4H-1,4-benzothiazin-3-one
SMILESCCCCCCCCNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C16H24N2OS/c1-2-3-4-5-6-7-10-17-13-8-9-15-14(11-13)18-16(19)12-20-15/h8-9,11,17H,2-7,10,12H2,1H3,(H,18,19)
InChIKeyQQFZZBDZZNIRLQ-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.50
Rot. Bonds8

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

6-(octylamino)-4H-1,4-benzothiazin-3-one (PubChem CID 43723115) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 6-(octylamino)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(octylamino)-4H-1,4-benzothiazin-3-one
PubChem CID43723115
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name6-(octylamino)-4H-1,4-benzothiazin-3-one
SMILESCCCCCCCCNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C16H24N2OS/c1-2-3-4-5-6-7-10-17-13-8-9-15-14(11-13)18-16(19)12-20-15/h8-9,11,17H,2-7,10,12H2,1H3,(H,18,19)
InChIKeyQQFZZBDZZNIRLQ-UHFFFAOYSA-N
XLogP4.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.50
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-(hexylamino)-4H-1,4-benzothiazin-3-one
CID 43229078
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-(octylamino)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(octylamino)-4H-1,4-benzothiazin-3-one (CID 43723115) is 6-(octylamino)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(octylamino)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(octylamino)-4H-1,4-benzothiazin-3-one is CCCCCCCCNc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(octylamino)-4H-1,4-benzothiazin-3-one?
The InChIKey is QQFZZBDZZNIRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-3-4-5-6-7-10-17-13-8-9-15-14(11-13)18-16(19)12-20-15/h8-9,11,17H,2-7,10,12H2,1H3,(H,18,19).
What are the key properties of 6-(octylamino)-4H-1,4-benzothiazin-3-one?
6-(octylamino)-4H-1,4-benzothiazin-3-one has a molecular weight of 292.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octylamino)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 43723115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).