4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione

C21H15NS2 — CID 101452970

IUPAC4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione
SMILESS=c1cc(-c2ccc(Sc3ccccc3)cc2)c2ccccc2[nH]1
InChIInChI=1S/C21H15NS2/c23-21-14-19(18-8-4-5-9-20(18)22-21)15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-14H,(H,22,23)
InChIKeyWULPNYSQVCOGBE-UHFFFAOYSA-N
MW345.49 g/mol
LogP6.72
Rot. Bonds3

About 4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione

4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione (PubChem CID 101452970) has the molecular formula C21H15NS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione.

Molecular Properties

Compound Name4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione
PubChem CID101452970
Molecular FormulaC21H15NS2
Molecular Weight345.49 g/mol
Exact Mass345.06
IUPAC Name4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione
SMILESS=c1cc(-c2ccc(Sc3ccccc3)cc2)c2ccccc2[nH]1
InChIInChI=1S/C21H15NS2/c23-21-14-19(18-8-4-5-9-20(18)22-21)15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-14H,(H,22,23)
InChIKeyWULPNYSQVCOGBE-UHFFFAOYSA-N
XLogP6.72
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 56.72
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

1-phenyl-2-(4-phenylsulfanylphenyl)benzene
CID 21416504
1,2-diphenyl-4-phenylsulfanylbenzene
CID 141384585
4,7-bis(4-phenylphenyl)-2,9-bis(4-phenylsulfanylphenyl)-1,10-phenanthroline
CID 70909553
4-(4-hydroxyphenyl)-1H-quinolin-2-one
CID 71473069
5-(4-phenylphenyl)-1,3-dihydrobenzo[e]benzimidazole-2-thione
CID 164703495
4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione
CID 2512502
2-phenyl-4-phenylsulfanylaniline
CID 68788372
CID 66690055
CID 66690055
11-phenylsulfanyl-10H-indolo[3,2-b]quinoline
CID 10853588
3-[4-(1H-indol-3-yl)phenyl]-1H-indole
CID 175007681
1-phenyl-3-(1-phenyl-9H-carbazol-3-yl)-9H-carbazole
CID 175910913
1-(4-phenylsulfanylphenyl)-2-[2-(4-phenylsulfanylphenyl)phenyl]sulfinylbenzene
CID 68579952

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione?
The IUPAC name of 4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione (CID 101452970) is 4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione.
What is the SMILES notation for 4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione?
The canonical SMILES for 4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione is S=c1cc(-c2ccc(Sc3ccccc3)cc2)c2ccccc2[nH]1.
What is the InChIKey of 4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione?
The InChIKey is WULPNYSQVCOGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NS2/c23-21-14-19(18-8-4-5-9-20(18)22-21)15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-14H,(H,22,23).
What are the key properties of 4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione?
4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione has a molecular weight of 345.49 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylsulfanylphenyl)-1H-quinoline-2-thione is sourced from PubChem (CID 101452970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).