1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine

C16H17F2NS — CID 63804561

IUPAC1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(Sc2ccc(C)cc2C)c(F)c1
InChIInChI=1S/C16H17F2NS/c1-10-4-5-15(11(2)6-10)20-16-13(17)7-12(9-19-3)8-14(16)18/h4-8,19H,9H2,1-3H3
InChIKeyMPGLYSLLFXCXKI-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.45
Rot. Bonds4

About 1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine

1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine (PubChem CID 63804561) has the molecular formula C16H17F2NS and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine
PubChem CID63804561
Molecular FormulaC16H17F2NS
Molecular Weight293.38 g/mol
Exact Mass293.10
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(Sc2ccc(C)cc2C)c(F)c1
InChIInChI=1S/C16H17F2NS/c1-10-4-5-15(11(2)6-10)20-16-13(17)7-12(9-19-3)8-14(16)18/h4-8,19H,9H2,1-3H3
InChIKeyMPGLYSLLFXCXKI-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine (CID 63804561) is 1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine is CNCc1cc(F)c(Sc2ccc(C)cc2C)c(F)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine?
The InChIKey is MPGLYSLLFXCXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NS/c1-10-4-5-15(11(2)6-10)20-16-13(17)7-12(9-19-3)8-14(16)18/h4-8,19H,9H2,1-3H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine?
1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine has a molecular weight of 293.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 63804561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).