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

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

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Related Compounds

(2R)-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 97306073
1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-3-[[(3S)-1-methylpiperidin-3-yl]methyl]urea
CID 97249783
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 71972398
3-(2-bromo-5-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 75503637
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451118
2,2-difluoro-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 103515649
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
1-[(4-fluorophenyl)methyl]-3-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835587
4-fluoro-N-[(1-methylpiperidin-3-yl)methyl]-3-sulfanylbenzamide
CID 107026989
4-fluoro-N-[[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methyl]benzamide
CID 42285901
5-fluoro-2-[(1-methylpiperidin-3-yl)methyl]aniline
CID 105479559
2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(1-methylpiperidin-3-yl)methyl]oxolane-2-carboxamide
CID 132779173

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).