N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine

C13H18N2OS2 — CID 113261728

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
SMILESCC(NCCCS(C)=O)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS2/c1-10(14-8-5-9-18(2)16)13-15-11-6-3-4-7-12(11)17-13/h3-4,6-7,10,14H,5,8-9H2,1-2H3
InChIKeyGHPDESFOUOOGJV-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.72
Rot. Bonds6

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine (PubChem CID 113261728) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
PubChem CID113261728
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
SMILESCC(NCCCS(C)=O)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS2/c1-10(14-8-5-9-18(2)16)13-15-11-6-3-4-7-12(11)17-13/h3-4,6-7,10,14H,5,8-9H2,1-2H3
InChIKeyGHPDESFOUOOGJV-UHFFFAOYSA-N
XLogP2.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.72
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

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43181788
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine
CID 113219610
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708583
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115713749
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N,N-dimethylacetamide
CID 43215005
1-(1,3-benzothiazol-2-yl)-N-(2-cyclopentylethyl)ethanamine
CID 54932145
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine
CID 97232749
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62041087

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine (CID 113261728) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine is CC(NCCCS(C)=O)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is GHPDESFOUOOGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-10(14-8-5-9-18(2)16)13-15-11-6-3-4-7-12(11)17-13/h3-4,6-7,10,14H,5,8-9H2,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 282.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 113261728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).