4-phenyl-3H-1,3-benzothiazole-2-thione

C13H9NS2 — CID 5187895

IUPAC4-phenyl-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(-c3ccccc3)cccc2s1
InChIInChI=1S/C13H9NS2/c15-13-14-12-10(7-4-8-11(12)16-13)9-5-2-1-3-6-9/h1-8H,(H,14,15)
InChIKeyGUISIVZZEFLXQH-UHFFFAOYSA-N
MW243.36 g/mol
LogP4.63
Rot. Bonds1

About 4-phenyl-3H-1,3-benzothiazole-2-thione

4-phenyl-3H-1,3-benzothiazole-2-thione (PubChem CID 5187895) has the molecular formula C13H9NS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 4-phenyl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4-phenyl-3H-1,3-benzothiazole-2-thione
PubChem CID5187895
Molecular FormulaC13H9NS2
Molecular Weight243.36 g/mol
Exact Mass243.02
IUPAC Name4-phenyl-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(-c3ccccc3)cccc2s1
InChIInChI=1S/C13H9NS2/c15-13-14-12-10(7-4-8-11(12)16-13)9-5-2-1-3-6-9/h1-8H,(H,14,15)
InChIKeyGUISIVZZEFLXQH-UHFFFAOYSA-N
XLogP4.63
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-phenyl-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4-phenyl-3H-1,3-benzothiazole-2-thione (CID 5187895) is 4-phenyl-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4-phenyl-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4-phenyl-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2c(-c3ccccc3)cccc2s1.
What is the InChIKey of 4-phenyl-3H-1,3-benzothiazole-2-thione?
The InChIKey is GUISIVZZEFLXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS2/c15-13-14-12-10(7-4-8-11(12)16-13)9-5-2-1-3-6-9/h1-8H,(H,14,15).
What are the key properties of 4-phenyl-3H-1,3-benzothiazole-2-thione?
4-phenyl-3H-1,3-benzothiazole-2-thione has a molecular weight of 243.36 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 5187895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).