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

C6H11F3N2OS — CID 115604458

IUPAC1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C6H11F3N2OS/c1-13-3-2-10-5(12)11-4-6(7,8)9/h2-4H2,1H3,(H2,10,11,12)
InChIKeyLFTXVIBZWALBOO-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.21
Rot. Bonds4

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

1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115604458) has the molecular formula C6H11F3N2OS and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115604458
Molecular FormulaC6H11F3N2OS
Molecular Weight216.23 g/mol
Exact Mass216.05
IUPAC Name1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C6H11F3N2OS/c1-13-3-2-10-5(12)11-4-6(7,8)9/h2-4H2,1H3,(H2,10,11,12)
InChIKeyLFTXVIBZWALBOO-UHFFFAOYSA-N
XLogP1.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea (CID 115604458) is 1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea is CSCCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LFTXVIBZWALBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2OS/c1-13-3-2-10-5(12)11-4-6(7,8)9/h2-4H2,1H3,(H2,10,11,12).
What are the key properties of 1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 216.23 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115604458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).