1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea

C12H17F3N4O2S — CID 75510477

IUPAC1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea
SMILESCC(C)(C)S(=O)CCNC(=O)Nc1ccc(C(F)(F)F)nn1
InChIInChI=1S/C12H17F3N4O2S/c1-11(2,3)22(21)7-6-16-10(20)17-9-5-4-8(18-19-9)12(13,14)15/h4-5H,6-7H2,1-3H3,(H2,16,17,19,20)
InChIKeyLLGZYZVALQNECV-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.16
Rot. Bonds4

About 1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea

1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea (PubChem CID 75510477) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea
PubChem CID75510477
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Name1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea
SMILESCC(C)(C)S(=O)CCNC(=O)Nc1ccc(C(F)(F)F)nn1
InChIInChI=1S/C12H17F3N4O2S/c1-11(2,3)22(21)7-6-16-10(20)17-9-5-4-8(18-19-9)12(13,14)15/h4-5H,6-7H2,1-3H3,(H2,16,17,19,20)
InChIKeyLLGZYZVALQNECV-UHFFFAOYSA-N
XLogP2.16
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea (CID 75510477) is 1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea is CC(C)(C)S(=O)CCNC(=O)Nc1ccc(C(F)(F)F)nn1.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea?
The InChIKey is LLGZYZVALQNECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c1-11(2,3)22(21)7-6-16-10(20)17-9-5-4-8(18-19-9)12(13,14)15/h4-5H,6-7H2,1-3H3,(H2,16,17,19,20).
What are the key properties of 1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea?
1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea has a molecular weight of 338.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea is sourced from PubChem (CID 75510477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).