3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride

C13H17ClN2O2S — CID 3067556

IUPAC3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride
SMILESCN(C)CCCn1c(=O)sc2ccccc2c1=O.Cl
InChIInChI=1S/C13H16N2O2S.ClH/c1-14(2)8-5-9-15-12(16)10-6-3-4-7-11(10)18-13(15)17;/h3-4,6-7H,5,8-9H2,1-2H3;1H
InChIKeyBZEZNESULOKFNC-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.80
Rot. Bonds4

About 3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride

3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride (PubChem CID 3067556) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride
PubChem CID3067556
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride
SMILESCN(C)CCCn1c(=O)sc2ccccc2c1=O.Cl
InChIInChI=1S/C13H16N2O2S.ClH/c1-14(2)8-5-9-15-12(16)10-6-3-4-7-11(10)18-13(15)17;/h3-4,6-7H,5,8-9H2,1-2H3;1H
InChIKeyBZEZNESULOKFNC-UHFFFAOYSA-N
XLogP1.80
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{2-[(2-Methoxyethyl)thio]benzoyl}-1,2,3,4-tetrahydroisoquinoline
CID 2218461
3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone
CID 2228740
(2-Methylsulfanylphenyl)-piperidin-1-ylmethanone
CID 2962943
S-[2-[(3-amino-3-oxo-propyl)carbamoyl]phenyl] N-pentylcarbamothioate
CID 404013
S-[2-[(3-amino-3-oxo-propyl)carbamoyl]phenyl] N-hexylcarbamothioate
CID 404015
S-[2-[(3-amino-3-oxo-propyl)carbamoyl]phenyl] N-octylcarbamothioate
CID 404017
S-[2-[(3-amino-3-oxo-propyl)carbamoyl]phenyl] N-isopropylcarbamothioate
CID 404019
S-[2-[(3-amino-3-oxo-propyl)carbamoyl]phenyl] N-tert-butylcarbamothioate
CID 404021
N-[2-(Acetylthio)benzoyl]-beta-alaninamide
CID 46897926
2H-1,3-Benzothiazine-2,4(3H)-dione
CID 3499793
[2-(Ethylsulfanyl)phenyl](pyrrolidin-1-yl)methanone
CID 970663
(4-Benzylpiperazin-1-yl)-(2-methylsulfonylphenyl)methanone
CID 2458706

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride (CID 3067556) is 3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride is CN(C)CCCn1c(=O)sc2ccccc2c1=O.Cl.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride?
The InChIKey is BZEZNESULOKFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S.ClH/c1-14(2)8-5-9-15-12(16)10-6-3-4-7-11(10)18-13(15)17;/h3-4,6-7H,5,8-9H2,1-2H3;1H.
What are the key properties of 3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride?
3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride has a molecular weight of 300.81 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1,3-benzothiazine-2,4-dione;hydrochloride is sourced from PubChem (CID 3067556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).