1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine

C16H16N2S2 — CID 43286117

IUPAC1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N2S2/c1-11(17-2)12-7-9-13(10-8-12)19-16-18-14-5-3-4-6-15(14)20-16/h3-11,17H,1-2H3
InChIKeyXNJWWXOCQTZSDY-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.73
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine

1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 43286117) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine
PubChem CID43286117
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC Name1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N2S2/c1-11(17-2)12-7-9-13(10-8-12)19-16-18-14-5-3-4-6-15(14)20-16/h3-11,17H,1-2H3
InChIKeyXNJWWXOCQTZSDY-UHFFFAOYSA-N
XLogP4.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339731
1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-ol
CID 115941653
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxy-N-methylpropan-2-amine
CID 107511245

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine (CID 43286117) is 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine is CNC(C)c1ccc(Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is XNJWWXOCQTZSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-11(17-2)12-7-9-13(10-8-12)19-16-18-14-5-3-4-6-15(14)20-16/h3-11,17H,1-2H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 300.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 43286117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).