6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C15H18FN3S — CID 106757186

IUPAC6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(F)cc21)c1ccnn1C
InChIInChI=1S/C15H18FN3S/c1-10(14-5-7-17-19(14)2)18-13-6-8-20-15-4-3-11(16)9-12(13)15/h3-5,7,9-10,13,18H,6,8H2,1-2H3
InChIKeyGKTTXVOVWRJTIK-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.45
Rot. Bonds3

About 6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 106757186) has the molecular formula C15H18FN3S and a molecular weight of 291.40 g/mol. Its IUPAC name is 6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID106757186
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC Name6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(F)cc21)c1ccnn1C
InChIInChI=1S/C15H18FN3S/c1-10(14-5-7-17-19(14)2)18-13-6-8-20-15-4-3-11(16)9-12(13)15/h3-5,7,9-10,13,18H,6,8H2,1-2H3
InChIKeyGKTTXVOVWRJTIK-UHFFFAOYSA-N
XLogP3.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 106757186) is 6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCSc2ccc(F)cc21)c1ccnn1C.
What is the InChIKey of 6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is GKTTXVOVWRJTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-10(14-5-7-17-19(14)2)18-13-6-8-20-15-4-3-11(16)9-12(13)15/h3-5,7,9-10,13,18H,6,8H2,1-2H3.
What are the key properties of 6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 291.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 106757186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).