1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine

C12H16N2S2 — CID 60672734

IUPAC1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCNC(C)c1nc2ccccc2s1
InChIInChI=1S/C12H16N2S2/c1-9(13-7-8-15-2)12-14-10-5-3-4-6-11(10)16-12/h3-6,9,13H,7-8H2,1-2H3
InChIKeyRVOURGHBNXVMGZ-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.31
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine

1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine (PubChem CID 60672734) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
PubChem CID60672734
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCNC(C)c1nc2ccccc2s1
InChIInChI=1S/C12H16N2S2/c1-9(13-7-8-15-2)12-14-10-5-3-4-6-11(10)16-12/h3-6,9,13H,7-8H2,1-2H3
InChIKeyRVOURGHBNXVMGZ-UHFFFAOYSA-N
XLogP3.31
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.31
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]-1-methylsulfanylpropan-2-amine
CID 115721848
1-(1,3-benzothiazol-2-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65232248
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
1-(1,3-benzothiazol-2-yl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270126
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115713749
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777122
1-(1,3-benzothiazol-2-yl)-N-(2-cyclopentylethyl)ethanamine
CID 54932145
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62976259
1-(1,3-benzothiazol-2-yl)-N-[2-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 103779283
1-(1,3-benzothiazol-2-yl)-N-[2-(5-bromothiophen-2-yl)ethyl]ethanamine
CID 103778873
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine (CID 60672734) is 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine is CSCCNC(C)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine?
The InChIKey is RVOURGHBNXVMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-9(13-7-8-15-2)12-14-10-5-3-4-6-11(10)16-12/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine?
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine has a molecular weight of 252.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 60672734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).