1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea

C17H26FN3OS — CID 71856849

IUPAC1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea
SMILESCSCc1cc(F)ccc1CNC(=O)NCC1CCCN(C)C1
InChIInChI=1S/C17H26FN3OS/c1-21-7-3-4-13(11-21)9-19-17(22)20-10-14-5-6-16(18)8-15(14)12-23-2/h5-6,8,13H,3-4,7,9-12H2,1-2H3,(H2,19,20,22)
InChIKeyNCGSFDFTGHQUMU-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.83
Rot. Bonds6

About 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea

1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea (PubChem CID 71856849) has the molecular formula C17H26FN3OS and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea
PubChem CID71856849
Molecular FormulaC17H26FN3OS
Molecular Weight339.48 g/mol
Exact Mass339.18
IUPAC Name1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea
SMILESCSCc1cc(F)ccc1CNC(=O)NCC1CCCN(C)C1
InChIInChI=1S/C17H26FN3OS/c1-21-7-3-4-13(11-21)9-19-17(22)20-10-14-5-6-16(18)8-15(14)12-23-2/h5-6,8,13H,3-4,7,9-12H2,1-2H3,(H2,19,20,22)
InChIKeyNCGSFDFTGHQUMU-UHFFFAOYSA-N
XLogP2.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea?
The IUPAC name of 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea (CID 71856849) is 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea?
The canonical SMILES for 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea is CSCc1cc(F)ccc1CNC(=O)NCC1CCCN(C)C1.
What is the InChIKey of 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea?
The InChIKey is NCGSFDFTGHQUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3OS/c1-21-7-3-4-13(11-21)9-19-17(22)20-10-14-5-6-16(18)8-15(14)12-23-2/h5-6,8,13H,3-4,7,9-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea?
1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea has a molecular weight of 339.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(1-methylpiperidin-3-yl)methyl]urea is sourced from PubChem (CID 71856849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).