3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine

C15H16N2S2 — CID 83961875

IUPAC3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESc1csc(CNCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C15H16N2S2/c1-2-7-14-13(6-1)17-15(19-14)8-3-9-16-11-12-5-4-10-18-12/h1-2,4-7,10,16H,3,8-9,11H2
InChIKeyOZBOSJYJGZRAGA-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.08
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine

3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine (PubChem CID 83961875) has the molecular formula C15H16N2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
PubChem CID83961875
Molecular FormulaC15H16N2S2
Molecular Weight288.44 g/mol
Exact Mass288.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESc1csc(CNCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C15H16N2S2/c1-2-7-14-13(6-1)17-15(19-14)8-3-9-16-11-12-5-4-10-18-12/h1-2,4-7,10,16H,3,8-9,11H2
InChIKeyOZBOSJYJGZRAGA-UHFFFAOYSA-N
XLogP4.08
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.08
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

2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline
CID 83961889
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
3-phenyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28646753
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7605159
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
3-pyridin-4-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 114289826
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 28515236
2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
CID 28656147
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine (CID 83961875) is 3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine is c1csc(CNCCCc2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The InChIKey is OZBOSJYJGZRAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S2/c1-2-7-14-13(6-1)17-15(19-14)8-3-9-16-11-12-5-4-10-18-12/h1-2,4-7,10,16H,3,8-9,11H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine has a molecular weight of 288.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 83961875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).