1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C17H12F3N3OS — CID 11360480

IUPAC1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C17H12F3N3OS/c18-17(19,20)25-13-5-2-4-12(9-13)22-16(24)23-15-6-1-3-11-10-21-8-7-14(11)15/h1-10H,(H2,22,23,24)
InChIKeyNYNMAMOLVJTEBP-UHFFFAOYSA-N
MW363.36 g/mol
LogP5.49
Rot. Bonds3

About 1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 11360480) has the molecular formula C17H12F3N3OS and a molecular weight of 363.36 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID11360480
Molecular FormulaC17H12F3N3OS
Molecular Weight363.36 g/mol
Exact Mass363.07
IUPAC Name1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C17H12F3N3OS/c18-17(19,20)25-13-5-2-4-12(9-13)22-16(24)23-15-6-1-3-11-10-21-8-7-14(11)15/h1-10H,(H2,22,23,24)
InChIKeyNYNMAMOLVJTEBP-UHFFFAOYSA-N
XLogP5.49
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.36
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 11360480) is 1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is NYNMAMOLVJTEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3OS/c18-17(19,20)25-13-5-2-4-12(9-13)22-16(24)23-15-6-1-3-11-10-21-8-7-14(11)15/h1-10H,(H2,22,23,24).
What are the key properties of 1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 363.36 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 11360480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).