N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine

C12H16N2O2S2 — CID 64629909

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NCc1nc2ccccc2s1
InChIInChI=1S/C12H16N2O2S2/c1-9(8-18(2,15)16)13-7-12-14-10-5-3-4-6-11(10)17-12/h3-6,9,13H,7-8H2,1-2H3
InChIKeyDNCGYYJRHOGUTM-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.82
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine

N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine (PubChem CID 64629909) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine
PubChem CID64629909
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NCc1nc2ccccc2s1
InChIInChI=1S/C12H16N2O2S2/c1-9(8-18(2,15)16)13-7-12-14-10-5-3-4-6-11(10)17-12/h3-6,9,13H,7-8H2,1-2H3
InChIKeyDNCGYYJRHOGUTM-UHFFFAOYSA-N
XLogP1.82
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
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N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
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N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
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(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
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N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylpyrazin-2-yl)ethanamine
CID 102613282
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43109519
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
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CID 43204573

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine (CID 64629909) is N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine?
The InChIKey is DNCGYYJRHOGUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-9(8-18(2,15)16)13-7-12-14-10-5-3-4-6-11(10)17-12/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine?
N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine has a molecular weight of 284.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 64629909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).