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

C18H12F6N4OS — CID 2809255

IUPAC1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H12F6N4OS/c19-17(20,21)15-9-10-28(27-15)13-5-1-11(2-6-13)25-16(29)26-12-3-7-14(8-4-12)30-18(22,23)24/h1-10H,(H2,25,26,29)
InChIKeyDIBXOIOWCIVIRV-UHFFFAOYSA-N
MW446.38 g/mol
LogP6.15
Rot. Bonds4

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

1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 2809255) has the molecular formula C18H12F6N4OS and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID2809255
Molecular FormulaC18H12F6N4OS
Molecular Weight446.38 g/mol
Exact Mass446.06
IUPAC Name1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H12F6N4OS/c19-17(20,21)15-9-10-28(27-15)13-5-1-11(2-6-13)25-16(29)26-12-3-7-14(8-4-12)30-18(22,23)24/h1-10H,(H2,25,26,29)
InChIKeyDIBXOIOWCIVIRV-UHFFFAOYSA-N
XLogP6.15
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 2809255) is 1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is DIBXOIOWCIVIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4OS/c19-17(20,21)15-9-10-28(27-15)13-5-1-11(2-6-13)25-16(29)26-12-3-7-14(8-4-12)30-18(22,23)24/h1-10H,(H2,25,26,29).
What are the key properties of 1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 446.38 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 2809255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).