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

C12H16N2OS — CID 82476497

IUPAC6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one
SMILESCC(C)NCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H16N2OS/c1-8(2)13-6-9-3-4-11-10(5-9)14-12(15)7-16-11/h3-5,8,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyNEVRIBSSHGUKJZ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.23
Rot. Bonds3

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

6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 82476497) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one
PubChem CID82476497
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one
SMILESCC(C)NCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H16N2OS/c1-8(2)13-6-9-3-4-11-10(5-9)14-12(15)7-16-11/h3-5,8,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyNEVRIBSSHGUKJZ-UHFFFAOYSA-N
XLogP2.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115196564
2-amino-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 115152395
methyl N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]carbamate
CID 110784769
N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 110784725
6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115195329
1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115192676
6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115122131
2-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]acetamide
CID 115259923
6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115197218
6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116932177
N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]methanesulfonamide
CID 110790838
2-methyl-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]benzenesulfonamide
CID 110784806

Frequently Asked Questions

What is the IUPAC name of 6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one (CID 82476497) is 6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one is CC(C)NCc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is NEVRIBSSHGUKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8(2)13-6-9-3-4-11-10(5-9)14-12(15)7-16-11/h3-5,8,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one?
6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 236.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 82476497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).