2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline

C16H19FN2S — CID 23626085

IUPAC2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline
SMILESCc1ccc(Sc2ccc(F)cc2CN(C)C)c(N)c1
InChIInChI=1S/C16H19FN2S/c1-11-4-6-16(14(18)8-11)20-15-7-5-13(17)9-12(15)10-19(2)3/h4-9H,10,18H2,1-3H3
InChIKeyAXPUUJUJROBSFI-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.93
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline

2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline (PubChem CID 23626085) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline
PubChem CID23626085
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline
SMILESCc1ccc(Sc2ccc(F)cc2CN(C)C)c(N)c1
InChIInChI=1S/C16H19FN2S/c1-11-4-6-16(14(18)8-11)20-15-7-5-13(17)9-12(15)10-19(2)3/h4-9H,10,18H2,1-3H3
InChIKeyAXPUUJUJROBSFI-UHFFFAOYSA-N
XLogP3.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline (CID 23626085) is 2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline is Cc1ccc(Sc2ccc(F)cc2CN(C)C)c(N)c1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline?
The InChIKey is AXPUUJUJROBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c1-11-4-6-16(14(18)8-11)20-15-7-5-13(17)9-12(15)10-19(2)3/h4-9H,10,18H2,1-3H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline?
2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline has a molecular weight of 290.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-fluorophenyl]sulfanyl-5-methylaniline is sourced from PubChem (CID 23626085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).