1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride

C17H13ClF3N3OS — CID 44533406

IUPAC1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccnc2ccccc12
InChIInChI=1S/C17H12F3N3OS.ClH/c18-17(19,20)25-12-7-5-11(6-8-12)22-16(24)23-15-9-10-21-14-4-2-1-3-13(14)15;/h1-10H,(H2,21,22,23,24);1H
InChIKeyBMVVWYRGZMKRCJ-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.91
Rot. Bonds3

About 1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride

1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride (PubChem CID 44533406) has the molecular formula C17H13ClF3N3OS and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride
PubChem CID44533406
Molecular FormulaC17H13ClF3N3OS
Molecular Weight399.83 g/mol
Exact Mass399.04
IUPAC Name1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccnc2ccccc12
InChIInChI=1S/C17H12F3N3OS.ClH/c18-17(19,20)25-12-7-5-11(6-8-12)22-16(24)23-15-9-10-21-14-4-2-1-3-13(14)15;/h1-10H,(H2,21,22,23,24);1H
InChIKeyBMVVWYRGZMKRCJ-UHFFFAOYSA-N
XLogP5.91
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride?
The IUPAC name of 1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride (CID 44533406) is 1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride?
The canonical SMILES for 1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride is Cl.O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccnc2ccccc12.
What is the InChIKey of 1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride?
The InChIKey is BMVVWYRGZMKRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3OS.ClH/c18-17(19,20)25-12-7-5-11(6-8-12)22-16(24)23-15-9-10-21-14-4-2-1-3-13(14)15;/h1-10H,(H2,21,22,23,24);1H.
What are the key properties of 1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride?
1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride has a molecular weight of 399.83 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-4-yl-3-[4-(trifluoromethylsulfanyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 44533406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).