3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione

C17H13F3N2OS — CID 143202539

IUPAC3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione
SMILESCOc1ccc2[nH]c(=S)c(N)c(-c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C17H13F3N2OS/c1-23-11-6-7-13-12(8-11)14(15(21)16(24)22-13)9-2-4-10(5-3-9)17(18,19)20/h2-8H,21H2,1H3,(H,22,24)
InChIKeyCMQMWXMBTITUKG-UHFFFAOYSA-N
MW350.37 g/mol
LogP5.17
Rot. Bonds2

About 3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione

3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione (PubChem CID 143202539) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione.

Molecular Properties

Compound Name3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione
PubChem CID143202539
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione
SMILESCOc1ccc2[nH]c(=S)c(N)c(-c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C17H13F3N2OS/c1-23-11-6-7-13-12(8-11)14(15(21)16(24)22-13)9-2-4-10(5-3-9)17(18,19)20/h2-8H,21H2,1H3,(H,22,24)
InChIKeyCMQMWXMBTITUKG-UHFFFAOYSA-N
XLogP5.17
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.37
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(4-methoxyphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 122370617
ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate
CID 69382649
5-methoxy-2-methyl-3-phenyl-1H-indole
CID 11564934
3-fluoro-6-methoxy-9H-carbazole
CID 171714917
2-methoxy-8-(trifluoromethyl)dibenzothiophene
CID 46873336
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
6-methoxy-4-(trifluoromethyl)-9H-pyrimido[4,5-b]indole
CID 142769489
2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethanol
CID 84637571
2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid
CID 162597608
6-methoxy-4-methyl-1H-quinoline-2-thione
CID 935963
5-methoxy-N-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
CID 11067605
6-methoxy-9H-carbazol-3-ol
CID 142959347

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione?
The IUPAC name of 3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione (CID 143202539) is 3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione.
What is the SMILES notation for 3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione?
The canonical SMILES for 3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione is COc1ccc2[nH]c(=S)c(N)c(-c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione?
The InChIKey is CMQMWXMBTITUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c1-23-11-6-7-13-12(8-11)14(15(21)16(24)22-13)9-2-4-10(5-3-9)17(18,19)20/h2-8H,21H2,1H3,(H,22,24).
What are the key properties of 3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione?
3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione has a molecular weight of 350.37 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methoxy-4-[4-(trifluoromethyl)phenyl]-1H-quinoline-2-thione is sourced from PubChem (CID 143202539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).