1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea

C19H15ClF3N3OS — CID 2822018

IUPAC1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea
SMILESO=C(NCCSc1cc(C(F)(F)F)nc2ccccc12)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClF3N3OS/c20-12-5-7-13(8-6-12)25-18(27)24-9-10-28-16-11-17(19(21,22)23)26-15-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H2,24,25,27)
InChIKeyWLPQQGUIAMVWMI-UHFFFAOYSA-N
MW425.86 g/mol
LogP5.82
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea

1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea (PubChem CID 2822018) has the molecular formula C19H15ClF3N3OS and a molecular weight of 425.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea
PubChem CID2822018
Molecular FormulaC19H15ClF3N3OS
Molecular Weight425.86 g/mol
Exact Mass425.06
IUPAC Name1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea
SMILESO=C(NCCSc1cc(C(F)(F)F)nc2ccccc12)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClF3N3OS/c20-12-5-7-13(8-6-12)25-18(27)24-9-10-28-16-11-17(19(21,22)23)26-15-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H2,24,25,27)
InChIKeyWLPQQGUIAMVWMI-UHFFFAOYSA-N
XLogP5.82
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.86
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea (CID 2822018) is 1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea is O=C(NCCSc1cc(C(F)(F)F)nc2ccccc12)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea?
The InChIKey is WLPQQGUIAMVWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3OS/c20-12-5-7-13(8-6-12)25-18(27)24-9-10-28-16-11-17(19(21,22)23)26-15-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H2,24,25,27).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea?
1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea has a molecular weight of 425.86 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]urea is sourced from PubChem (CID 2822018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).