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

C13H9NS2 — CID 4626539

IUPAC3-phenyl-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1-c1ccccc1
InChIInChI=1S/C13H9NS2/c15-13-14(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-13/h1-9H
InChIKeyDGQNHOUEAIUCKG-UHFFFAOYSA-N
MW243.36 g/mol
LogP4.42
Rot. Bonds1

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

3-phenyl-1,3-benzothiazole-2-thione (PubChem CID 4626539) has the molecular formula C13H9NS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 3-phenyl-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-phenyl-1,3-benzothiazole-2-thione
PubChem CID4626539
Molecular FormulaC13H9NS2
Molecular Weight243.36 g/mol
Exact Mass243.02
IUPAC Name3-phenyl-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1-c1ccccc1
InChIInChI=1S/C13H9NS2/c15-13-14(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-13/h1-9H
InChIKeyDGQNHOUEAIUCKG-UHFFFAOYSA-N
XLogP4.42
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
3-Methylbenzothiazole-2(3H)-thione
CID 75264
3-(4-(4-cyclohexylpiperazin-1-yl)butyl)benzo(d)thiazole-2(3H)-thione
CID 17756659
Imidodicarbonimidic diamide, N-phenyl-, compd. with 2(3H)-benzothiazolethione (1:1)
CID 3034162
3-Hydroxymethyl-1,3-benzothiazole-2-thione
CID 854167
3-(Piperidinomethyl)-2-benzothiazolinethione
CID 248759
2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712663
(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712666
1-(3-Methyl-3H-benzothiazol-2-ylidene)-propane-2-thione
CID 721517
[3-Phenyl-3H-benzothiazol-(2Z)-ylidene]-hydrazine
CID 56642950
3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione
CID 58511956
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,3-benzothiazole-2-thione?
The IUPAC name of 3-phenyl-1,3-benzothiazole-2-thione (CID 4626539) is 3-phenyl-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-phenyl-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-phenyl-1,3-benzothiazole-2-thione is S=c1sc2ccccc2n1-c1ccccc1.
What is the InChIKey of 3-phenyl-1,3-benzothiazole-2-thione?
The InChIKey is DGQNHOUEAIUCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS2/c15-13-14(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-13/h1-9H.
What are the key properties of 3-phenyl-1,3-benzothiazole-2-thione?
3-phenyl-1,3-benzothiazole-2-thione has a molecular weight of 243.36 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,3-benzothiazole-2-thione is sourced from PubChem (CID 4626539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).