1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2OS — CID 115662996

IUPAC1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSC(C)(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-7(2,15-3)4-12-6(14)13-5-8(9,10)11/h4-5H2,1-3H3,(H2,12,13,14)
InChIKeyDLENKZFFKBKUMY-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.99
Rot. Bonds4

About 1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115662996) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115662996
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSC(C)(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-7(2,15-3)4-12-6(14)13-5-8(9,10)11/h4-5H2,1-3H3,(H2,12,13,14)
InChIKeyDLENKZFFKBKUMY-UHFFFAOYSA-N
XLogP1.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea (CID 115662996) is 1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea is CSC(C)(C)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DLENKZFFKBKUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-7(2,15-3)4-12-6(14)13-5-8(9,10)11/h4-5H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 244.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115662996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).