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

C23H25FN2S — CID 25141373

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline
SMILESCc1ccc(Sc2ccccc2CN(C)C)c(NCc2ccc(F)cc2)c1
InChIInChI=1S/C23H25FN2S/c1-17-8-13-23(27-22-7-5-4-6-19(22)16-26(2)3)21(14-17)25-15-18-9-11-20(24)12-10-18/h4-14,25H,15-16H2,1-3H3
InChIKeyLTDVATHIGODXNC-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.96
Rot. Bonds7

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

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline (PubChem CID 25141373) has the molecular formula C23H25FN2S and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline
PubChem CID25141373
Molecular FormulaC23H25FN2S
Molecular Weight380.53 g/mol
Exact Mass380.17
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline
SMILESCc1ccc(Sc2ccccc2CN(C)C)c(NCc2ccc(F)cc2)c1
InChIInChI=1S/C23H25FN2S/c1-17-8-13-23(27-22-7-5-4-6-19(22)16-26(2)3)21(14-17)25-15-18-9-11-20(24)12-10-18/h4-14,25H,15-16H2,1-3H3
InChIKeyLTDVATHIGODXNC-UHFFFAOYSA-N
XLogP5.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline (CID 25141373) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline is Cc1ccc(Sc2ccccc2CN(C)C)c(NCc2ccc(F)cc2)c1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline?
The InChIKey is LTDVATHIGODXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2S/c1-17-8-13-23(27-22-7-5-4-6-19(22)16-26(2)3)21(14-17)25-15-18-9-11-20(24)12-10-18/h4-14,25H,15-16H2,1-3H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline has a molecular weight of 380.53 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-N-[(4-fluorophenyl)methyl]-5-methylaniline is sourced from PubChem (CID 25141373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).