1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C15H10F6N2OS — CID 71568259

IUPAC1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C15H10F6N2OS/c16-14(17,18)9-4-6-10(7-5-9)22-13(24)23-11-2-1-3-12(8-11)25-15(19,20)21/h1-8H,(H2,22,23,24)
InChIKeyOXVGNUXPABTSMJ-UHFFFAOYSA-N
MW380.31 g/mol
LogP5.96
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 71568259) has the molecular formula C15H10F6N2OS and a molecular weight of 380.31 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID71568259
Molecular FormulaC15H10F6N2OS
Molecular Weight380.31 g/mol
Exact Mass380.04
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C15H10F6N2OS/c16-14(17,18)9-4-6-10(7-5-9)22-13(24)23-11-2-1-3-12(8-11)25-15(19,20)21/h1-8H,(H2,22,23,24)
InChIKeyOXVGNUXPABTSMJ-UHFFFAOYSA-N
XLogP5.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.31
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 71568259) is 1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is OXVGNUXPABTSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2OS/c16-14(17,18)9-4-6-10(7-5-9)22-13(24)23-11-2-1-3-12(8-11)25-15(19,20)21/h1-8H,(H2,22,23,24).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 380.31 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 71568259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).