1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine

C16H18F2N2S — CID 102926264

IUPAC1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine
SMILESCc1cc(C)nc(Sc2c(F)cc(CC(C)N)cc2F)c1
InChIInChI=1S/C16H18F2N2S/c1-9-4-11(3)20-15(5-9)21-16-13(17)7-12(6-10(2)19)8-14(16)18/h4-5,7-8,10H,6,19H2,1-3H3
InChIKeyQAOYFOQKBKJKFB-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.02
Rot. Bonds4

About 1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine

1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine (PubChem CID 102926264) has the molecular formula C16H18F2N2S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine
PubChem CID102926264
Molecular FormulaC16H18F2N2S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine
SMILESCc1cc(C)nc(Sc2c(F)cc(CC(C)N)cc2F)c1
InChIInChI=1S/C16H18F2N2S/c1-9-4-11(3)20-15(5-9)21-16-13(17)7-12(6-10(2)19)8-14(16)18/h4-5,7-8,10H,6,19H2,1-3H3
InChIKeyQAOYFOQKBKJKFB-UHFFFAOYSA-N
XLogP4.02
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine?
The IUPAC name of 1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine (CID 102926264) is 1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine.
What is the SMILES notation for 1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine?
The canonical SMILES for 1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine is Cc1cc(C)nc(Sc2c(F)cc(CC(C)N)cc2F)c1.
What is the InChIKey of 1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine?
The InChIKey is QAOYFOQKBKJKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2S/c1-9-4-11(3)20-15(5-9)21-16-13(17)7-12(6-10(2)19)8-14(16)18/h4-5,7-8,10H,6,19H2,1-3H3.
What are the key properties of 1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine?
1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine has a molecular weight of 308.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3,5-difluorophenyl]propan-2-amine is sourced from PubChem (CID 102926264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).