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

C13H9NS2 — CID 22057660

IUPAC6-phenyl-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C13H9NS2/c15-13-14-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyMOMXPQZJSAEPOU-UHFFFAOYSA-N
MW243.36 g/mol
LogP4.63
Rot. Bonds1

About 6-phenyl-3H-1,3-benzothiazole-2-thione

6-phenyl-3H-1,3-benzothiazole-2-thione (PubChem CID 22057660) has the molecular formula C13H9NS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 6-phenyl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-phenyl-3H-1,3-benzothiazole-2-thione
PubChem CID22057660
Molecular FormulaC13H9NS2
Molecular Weight243.36 g/mol
Exact Mass243.02
IUPAC Name6-phenyl-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C13H9NS2/c15-13-14-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyMOMXPQZJSAEPOU-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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Related Compounds

3H-1,3-benzothiazole-2-thione;zirconium(4+)
CID 158478024
3H-1,3-benzothiazole-2-thione azide
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3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione
CID 69329995
3H-1,3-benzothiazole-2-thione;triphenyl phosphite
CID 174978649
6-bromo-3H-1,3-benzothiazole-2-thione
CID 11322553
1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea
CID 836716
3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione
CID 88526850
6-nitroso-3H-1,3-benzothiazole-2-thione
CID 156569079
6-methoxy-3H-1,3-benzothiazole-2-thione
CID 11401345
5-methyl-3H-1,3-benzothiazole-2-thione;6-methyl-3H-1,3-benzothiazole-2-thione
CID 159900509
3H-1,3-benzothiazole-2-thione;thiadiazole
CID 162210790
3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane
CID 138698492

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-phenyl-3H-1,3-benzothiazole-2-thione (CID 22057660) is 6-phenyl-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-phenyl-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-phenyl-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of 6-phenyl-3H-1,3-benzothiazole-2-thione?
The InChIKey is MOMXPQZJSAEPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS2/c15-13-14-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-8H,(H,14,15).
What are the key properties of 6-phenyl-3H-1,3-benzothiazole-2-thione?
6-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 6-phenyl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 22057660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).