[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea

C14H11F3N2OS — CID 11695302

IUPAC[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)21-12-7-3-10(4-8-12)9-1-5-11(6-2-9)19-13(18)20/h1-8H,(H3,18,19,20)
InChIKeyFHOBREWUJUOKGZ-UHFFFAOYSA-N
MW312.32 g/mol
LogP4.46
Rot. Bonds3

About [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea

[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea (PubChem CID 11695302) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea
PubChem CID11695302
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)21-12-7-3-10(4-8-12)9-1-5-11(6-2-9)19-13(18)20/h1-8H,(H3,18,19,20)
InChIKeyFHOBREWUJUOKGZ-UHFFFAOYSA-N
XLogP4.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea?
The IUPAC name of [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea (CID 11695302) is [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea.
What is the SMILES notation for [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea?
The canonical SMILES for [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea is NC(=O)Nc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea?
The InChIKey is FHOBREWUJUOKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-14(16,17)21-12-7-3-10(4-8-12)9-1-5-11(6-2-9)19-13(18)20/h1-8H,(H3,18,19,20).
What are the key properties of [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea?
[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea has a molecular weight of 312.32 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea is sourced from PubChem (CID 11695302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).