6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one

C11H15N3OS — CID 116855616

IUPAC6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one
SMILESCC(N)(CN)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H15N3OS/c1-11(13,6-12)7-2-3-9-8(4-7)14-10(15)5-16-9/h2-4H,5-6,12-13H2,1H3,(H,14,15)
InChIKeyWKAIGEIKTNKHOD-UHFFFAOYSA-N
MW237.33 g/mol
LogP0.86
Rot. Bonds2

About 6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one

6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one (PubChem CID 116855616) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one
PubChem CID116855616
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one
SMILESCC(N)(CN)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H15N3OS/c1-11(13,6-12)7-2-3-9-8(4-7)14-10(15)5-16-9/h2-4H,5-6,12-13H2,1H3,(H,14,15)
InChIKeyWKAIGEIKTNKHOD-UHFFFAOYSA-N
XLogP0.86
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 82476500
6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116841577
7-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994315
6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one
CID 116841301
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 176725947
6-(2-aminoacetyl)-4H-1,4-benzothiazin-3-one
CID 82494432
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 82496859
N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119568654
6-(2-aminoethoxy)-4H-1,4-benzothiazin-3-one
CID 82494635
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-(1-aminopropan-2-ylamino)-4H-1,4-benzothiazin-3-one
CID 103388562

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one (CID 116855616) is 6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one is CC(N)(CN)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one?
The InChIKey is WKAIGEIKTNKHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-11(13,6-12)7-2-3-9-8(4-7)14-10(15)5-16-9/h2-4H,5-6,12-13H2,1H3,(H,14,15).
What are the key properties of 6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one?
6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one has a molecular weight of 237.33 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116855616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).