1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C19H13ClF3N3OS2 — CID 2800853

IUPAC1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Sc2ccc(Cl)cc2)nc1
InChIInChI=1S/C19H13ClF3N3OS2/c20-12-1-6-15(7-2-12)28-17-10-5-14(11-24-17)26-18(27)25-13-3-8-16(9-4-13)29-19(21,22)23/h1-11H,(H2,25,26,27)
InChIKeyLTHPZIJMASUBFA-UHFFFAOYSA-N
MW455.91 g/mol
LogP7.14
Rot. Bonds5

About 1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 2800853) has the molecular formula C19H13ClF3N3OS2 and a molecular weight of 455.91 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID2800853
Molecular FormulaC19H13ClF3N3OS2
Molecular Weight455.91 g/mol
Exact Mass455.01
IUPAC Name1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Sc2ccc(Cl)cc2)nc1
InChIInChI=1S/C19H13ClF3N3OS2/c20-12-1-6-15(7-2-12)28-17-10-5-14(11-24-17)26-18(27)25-13-3-8-16(9-4-13)29-19(21,22)23/h1-11H,(H2,25,26,27)
InChIKeyLTHPZIJMASUBFA-UHFFFAOYSA-N
XLogP7.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 2800853) is 1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Sc2ccc(Cl)cc2)nc1.
What is the InChIKey of 1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is LTHPZIJMASUBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3OS2/c20-12-1-6-15(7-2-12)28-17-10-5-14(11-24-17)26-18(27)25-13-3-8-16(9-4-13)29-19(21,22)23/h1-11H,(H2,25,26,27).
What are the key properties of 1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 455.91 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 2800853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).