8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C15H16FN3S — CID 62846621

IUPAC8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cnc(CNC2CCSc3c(F)cccc32)cn1
InChIInChI=1S/C15H16FN3S/c1-10-7-18-11(8-17-10)9-19-14-5-6-20-15-12(14)3-2-4-13(15)16/h2-4,7-8,14,19H,5-6,9H2,1H3
InChIKeyNVBVIQWEUQFDPC-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.25
Rot. Bonds3

About 8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 62846621) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is 8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID62846621
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cnc(CNC2CCSc3c(F)cccc32)cn1
InChIInChI=1S/C15H16FN3S/c1-10-7-18-11(8-17-10)9-19-14-5-6-20-15-12(14)3-2-4-13(15)16/h2-4,7-8,14,19H,5-6,9H2,1H3
InChIKeyNVBVIQWEUQFDPC-UHFFFAOYSA-N
XLogP3.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 62846621) is 8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cc1cnc(CNC2CCSc3c(F)cccc32)cn1.
What is the InChIKey of 8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is NVBVIQWEUQFDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-10-7-18-11(8-17-10)9-19-14-5-6-20-15-12(14)3-2-4-13(15)16/h2-4,7-8,14,19H,5-6,9H2,1H3.
What are the key properties of 8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 289.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 62846621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).