3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C15H14N2S2 — CID 2325215

IUPAC3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESNc1sc2c(c1-c1nc3ccccc3s1)CCCC2
InChIInChI=1S/C15H14N2S2/c16-14-13(9-5-1-3-7-11(9)18-14)15-17-10-6-2-4-8-12(10)19-15/h2,4,6,8H,1,3,5,7,16H2
InChIKeyJFFSOOBVRATNTK-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.49
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 2325215) has the molecular formula C15H14N2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID2325215
Molecular FormulaC15H14N2S2
Molecular Weight286.42 g/mol
Exact Mass286.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESNc1sc2c(c1-c1nc3ccccc3s1)CCCC2
InChIInChI=1S/C15H14N2S2/c16-14-13(9-5-1-3-7-11(9)18-14)15-17-10-6-2-4-8-12(10)19-15/h2,4,6,8H,1,3,5,7,16H2
InChIKeyJFFSOOBVRATNTK-UHFFFAOYSA-N
XLogP4.49
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 2325215) is 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is JFFSOOBVRATNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S2/c16-14-13(9-5-1-3-7-11(9)18-14)15-17-10-6-2-4-8-12(10)19-15/h2,4,6,8H,1,3,5,7,16H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 286.42 g/mol, XLogP of 4.49, 1 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)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 2325215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).