N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline

C22H23FN2S — CID 44580703

IUPACN-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
SMILESCNCc1ccccc1Sc1ccc(C)cc1NCc1ccc(F)cc1
InChIInChI=1S/C22H23FN2S/c1-16-7-12-22(26-21-6-4-3-5-18(21)15-24-2)20(13-16)25-14-17-8-10-19(23)11-9-17/h3-13,24-25H,14-15H2,1-2H3
InChIKeyOORQAYQYEWAQJS-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.62
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline

N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline (PubChem CID 44580703) has the molecular formula C22H23FN2S and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
PubChem CID44580703
Molecular FormulaC22H23FN2S
Molecular Weight366.51 g/mol
Exact Mass366.16
IUPAC NameN-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
SMILESCNCc1ccccc1Sc1ccc(C)cc1NCc1ccc(F)cc1
InChIInChI=1S/C22H23FN2S/c1-16-7-12-22(26-21-6-4-3-5-18(21)15-24-2)20(13-16)25-14-17-8-10-19(23)11-9-17/h3-13,24-25H,14-15H2,1-2H3
InChIKeyOORQAYQYEWAQJS-UHFFFAOYSA-N
XLogP5.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline (CID 44580703) is N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline is CNCc1ccccc1Sc1ccc(C)cc1NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
The InChIKey is OORQAYQYEWAQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2S/c1-16-7-12-22(26-21-6-4-3-5-18(21)15-24-2)20(13-16)25-14-17-8-10-19(23)11-9-17/h3-13,24-25H,14-15H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline has a molecular weight of 366.51 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-methyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline is sourced from PubChem (CID 44580703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).