1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2OS — CID 115604470

IUPAC1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSC(C)CCNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-6(15-2)3-4-12-7(14)13-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyJZPLXNGMPGPYLP-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.99
Rot. Bonds5

About 1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115604470) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115604470
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSC(C)CCNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-6(15-2)3-4-12-7(14)13-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyJZPLXNGMPGPYLP-UHFFFAOYSA-N
XLogP1.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea (CID 115604470) is 1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea is CSC(C)CCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is JZPLXNGMPGPYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-6(15-2)3-4-12-7(14)13-5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 244.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylbutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115604470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).