1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2OS — CID 104919895

IUPAC1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSCCCCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-16-6-4-2-3-5-13-8(15)14-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15)
InChIKeyQTCTZMCUZXKARR-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.38
Rot. Bonds7

About 1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea

1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104919895) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104919895
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC Name1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSCCCCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-16-6-4-2-3-5-13-8(15)14-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15)
InChIKeyQTCTZMCUZXKARR-UHFFFAOYSA-N
XLogP2.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.38
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-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea (CID 104919895) is 1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea is CSCCCCCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QTCTZMCUZXKARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-16-6-4-2-3-5-13-8(15)14-7-9(10,11)12/h2-7H2,1H3,(H2,13,14,15).
What are the key properties of 1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea?
1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 258.31 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanylpentyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104919895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).