[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea

C13H17F3N2OS — CID 1487510

IUPAC[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea
SMILESCC(C)(CNC(N)=O)SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2OS/c1-12(2,8-18-11(17)19)20-7-9-4-3-5-10(6-9)13(14,15)16/h3-6H,7-8H2,1-2H3,(H3,17,18,19)
InChIKeyBQDSYVIXCTYFGR-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.39
Rot. Bonds5

About [2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea

[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea (PubChem CID 1487510) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is [2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea.

Molecular Properties

Compound Name[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea
PubChem CID1487510
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea
SMILESCC(C)(CNC(N)=O)SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2OS/c1-12(2,8-18-11(17)19)20-7-9-4-3-5-10(6-9)13(14,15)16/h3-6H,7-8H2,1-2H3,(H3,17,18,19)
InChIKeyBQDSYVIXCTYFGR-UHFFFAOYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea?
The IUPAC name of [2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea (CID 1487510) is [2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea.
What is the SMILES notation for [2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea?
The canonical SMILES for [2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea is CC(C)(CNC(N)=O)SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea?
The InChIKey is BQDSYVIXCTYFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-12(2,8-18-11(17)19)20-7-9-4-3-5-10(6-9)13(14,15)16/h3-6H,7-8H2,1-2H3,(H3,17,18,19).
What are the key properties of [2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea?
[2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea has a molecular weight of 306.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propyl]urea is sourced from PubChem (CID 1487510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).