3-benzyl-1,3-benzothiazole-2-thione

C14H11NS2 — CID 677533

IUPAC3-benzyl-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C14H11NS2/c16-14-15(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2
InChIKeyJFMQTWDZYOYDCT-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.48
Rot. Bonds2

About 3-benzyl-1,3-benzothiazole-2-thione

3-benzyl-1,3-benzothiazole-2-thione (PubChem CID 677533) has the molecular formula C14H11NS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-benzyl-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-1,3-benzothiazole-2-thione
PubChem CID677533
Molecular FormulaC14H11NS2
Molecular Weight257.38 g/mol
Exact Mass257.03
IUPAC Name3-benzyl-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C14H11NS2/c16-14-15(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2
InChIKeyJFMQTWDZYOYDCT-UHFFFAOYSA-N
XLogP4.48
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzyl-1,3-benzothiazole-2-thione?
The IUPAC name of 3-benzyl-1,3-benzothiazole-2-thione (CID 677533) is 3-benzyl-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-benzyl-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-benzyl-1,3-benzothiazole-2-thione is S=c1sc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1,3-benzothiazole-2-thione?
The InChIKey is JFMQTWDZYOYDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS2/c16-14-15(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2.
What are the key properties of 3-benzyl-1,3-benzothiazole-2-thione?
3-benzyl-1,3-benzothiazole-2-thione has a molecular weight of 257.38 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,3-benzothiazole-2-thione is sourced from PubChem (CID 677533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).