3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one

C12H16N2OS — CID 166178372

IUPAC3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one
SMILESCCCNCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C12H16N2OS/c1-3-6-13-8-9-4-5-10-11(7-9)16-12(15)14(10)2/h4-5,7,13H,3,6,8H2,1-2H3
InChIKeyMKKDIMXXBVTALY-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.10
Rot. Bonds4

About 3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one

3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one (PubChem CID 166178372) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one
PubChem CID166178372
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one
SMILESCCCNCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C12H16N2OS/c1-3-6-13-8-9-4-5-10-11(7-9)16-12(15)14(10)2/h4-5,7,13H,3,6,8H2,1-2H3
InChIKeyMKKDIMXXBVTALY-UHFFFAOYSA-N
XLogP2.10
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
6-[3-(cyclohexylamino)propyl]-3-methyl-1,3-benzothiazol-2-one;hydrochloride
CID 24835436
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
6-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120909365
6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one
CID 174300896
6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120844350
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100718837
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720431
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide
CID 50800146
3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
N-[[2,3-dimethyl-1-(3-methylbut-3-enyl)indol-5-yl]methyl]propan-1-amine
CID 114476978

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one (CID 166178372) is 3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one is CCCNCc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one?
The InChIKey is MKKDIMXXBVTALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-6-13-8-9-4-5-10-11(7-9)16-12(15)14(10)2/h4-5,7,13H,3,6,8H2,1-2H3.
What are the key properties of 3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one?
3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one has a molecular weight of 236.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(propylaminomethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 166178372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).