3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione

C14H12N2S2 — CID 3797591

IUPAC3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1CCc1ccncc1
InChIInChI=1S/C14H12N2S2/c17-14-16(10-7-11-5-8-15-9-6-11)12-3-1-2-4-13(12)18-14/h1-6,8-9H,7,10H2
InChIKeyOHOOYTLUJZZAGI-UHFFFAOYSA-N
MW272.40 g/mol
LogP4.07
Rot. Bonds3

About 3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione

3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione (PubChem CID 3797591) has the molecular formula C14H12N2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione
PubChem CID3797591
Molecular FormulaC14H12N2S2
Molecular Weight272.40 g/mol
Exact Mass272.04
IUPAC Name3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1CCc1ccncc1
InChIInChI=1S/C14H12N2S2/c17-14-16(10-7-11-5-8-15-9-6-11)12-3-1-2-4-13(12)18-14/h1-6,8-9H,7,10H2
InChIKeyOHOOYTLUJZZAGI-UHFFFAOYSA-N
XLogP4.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione?
The IUPAC name of 3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione (CID 3797591) is 3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione is S=c1sc2ccccc2n1CCc1ccncc1.
What is the InChIKey of 3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione?
The InChIKey is OHOOYTLUJZZAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S2/c17-14-16(10-7-11-5-8-15-9-6-11)12-3-1-2-4-13(12)18-14/h1-6,8-9H,7,10H2.
What are the key properties of 3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione?
3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione has a molecular weight of 272.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylethyl)-1,3-benzothiazole-2-thione is sourced from PubChem (CID 3797591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).