(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine

C14H16FN3S — CID 78938915

IUPAC(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine
SMILESCc1cc(C)nc(Sc2ccc([C@H](C)N)cc2F)n1
InChIInChI=1S/C14H16FN3S/c1-8-6-9(2)18-14(17-8)19-13-5-4-11(10(3)16)7-12(13)15/h4-7,10H,16H2,1-3H3/t10-/m0/s1
InChIKeyKSLSHMDLSMBLHV-JTQLQIEISA-N
MW277.37 g/mol
LogP3.40
Rot. Bonds3

About (1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine

(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine (PubChem CID 78938915) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is (1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine
PubChem CID78938915
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine
SMILESCc1cc(C)nc(Sc2ccc([C@H](C)N)cc2F)n1
InChIInChI=1S/C14H16FN3S/c1-8-6-9(2)18-14(17-8)19-13-5-4-11(10(3)16)7-12(13)15/h4-7,10H,16H2,1-3H3/t10-/m0/s1
InChIKeyKSLSHMDLSMBLHV-JTQLQIEISA-N
XLogP3.40
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine (CID 78938915) is (1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine is Cc1cc(C)nc(Sc2ccc([C@H](C)N)cc2F)n1.
What is the InChIKey of (1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine?
The InChIKey is KSLSHMDLSMBLHV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16FN3S/c1-8-6-9(2)18-14(17-8)19-13-5-4-11(10(3)16)7-12(13)15/h4-7,10H,16H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine?
(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine has a molecular weight of 277.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine is sourced from PubChem (CID 78938915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).