1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea

C13H25F2N3OS — CID 84585145

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea
SMILESCSC(C)(C)CNC(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C13H25F2N3OS/c1-13(2,20-3)9-16-12(19)17-10-4-6-18(7-5-10)8-11(14)15/h10-11H,4-9H2,1-3H3,(H2,16,17,19)
InChIKeyUCKDVJNKAIUHGH-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.16
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea (PubChem CID 84585145) has the molecular formula C13H25F2N3OS and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea
PubChem CID84585145
Molecular FormulaC13H25F2N3OS
Molecular Weight309.43 g/mol
Exact Mass309.17
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea
SMILESCSC(C)(C)CNC(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C13H25F2N3OS/c1-13(2,20-3)9-16-12(19)17-10-4-6-18(7-5-10)8-11(14)15/h10-11H,4-9H2,1-3H3,(H2,16,17,19)
InChIKeyUCKDVJNKAIUHGH-UHFFFAOYSA-N
XLogP2.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea (CID 84585145) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea is CSC(C)(C)CNC(=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
The InChIKey is UCKDVJNKAIUHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2N3OS/c1-13(2,20-3)9-16-12(19)17-10-4-6-18(7-5-10)8-11(14)15/h10-11H,4-9H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea has a molecular weight of 309.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea is sourced from PubChem (CID 84585145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).