1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C17H16F3N3OS — CID 118903312

IUPAC1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(SC2CNC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3OS/c18-17(19,20)11-1-3-12(4-2-11)22-16(24)23-13-5-7-14(8-6-13)25-15-9-21-10-15/h1-8,15,21H,9-10H2,(H2,22,23,24)
InChIKeyVSKCWBIOHCMOOZ-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.41
Rot. Bonds4

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

1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 118903312) has the molecular formula C17H16F3N3OS and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID118903312
Molecular FormulaC17H16F3N3OS
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(SC2CNC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3OS/c18-17(19,20)11-1-3-12(4-2-11)22-16(24)23-13-5-7-14(8-6-13)25-15-9-21-10-15/h1-8,15,21H,9-10H2,(H2,22,23,24)
InChIKeyVSKCWBIOHCMOOZ-UHFFFAOYSA-N
XLogP4.41
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 118903312) is 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(SC2CNC2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VSKCWBIOHCMOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3OS/c18-17(19,20)11-1-3-12(4-2-11)22-16(24)23-13-5-7-14(8-6-13)25-15-9-21-10-15/h1-8,15,21H,9-10H2,(H2,22,23,24).
What are the key properties of 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 367.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-3-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118903312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).