1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea

C30H19F4N3OS — CID 11353296

IUPAC1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C30H19F4N3OS/c31-20-12-14-21(15-13-20)36-29(39)37-22-9-4-8-19(16-22)26-23-10-5-11-25(30(32,33)34)27(23)35-17-24(26)28(38)18-6-2-1-3-7-18/h1-17H,(H2,36,37,39)
InChIKeyWSXAVYOJIYEJJJ-UHFFFAOYSA-N
MW545.56 g/mol
LogP8.10
Rot. Bonds5

About 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea

1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea (PubChem CID 11353296) has the molecular formula C30H19F4N3OS and a molecular weight of 545.56 g/mol. Its IUPAC name is 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea
PubChem CID11353296
Molecular FormulaC30H19F4N3OS
Molecular Weight545.56 g/mol
Exact Mass545.12
IUPAC Name1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C30H19F4N3OS/c31-20-12-14-21(15-13-20)36-29(39)37-22-9-4-8-19(16-22)26-23-10-5-11-25(30(32,33)34)27(23)35-17-24(26)28(38)18-6-2-1-3-7-18/h1-17H,(H2,36,37,39)
InChIKeyWSXAVYOJIYEJJJ-UHFFFAOYSA-N
XLogP8.10
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea (CID 11353296) is 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NC(=S)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is WSXAVYOJIYEJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F4N3OS/c31-20-12-14-21(15-13-20)36-29(39)37-22-9-4-8-19(16-22)26-23-10-5-11-25(30(32,33)34)27(23)35-17-24(26)28(38)18-6-2-1-3-7-18/h1-17H,(H2,36,37,39).
What are the key properties of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea?
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 545.56 g/mol, XLogP of 8.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 11353296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).