6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

C13H14FN3O2S — CID 61285878

IUPAC6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCc2ccn[nH]2)c2cc(F)ccc21
InChIInChI=1S/C13H14FN3O2S/c14-9-1-2-13-11(7-9)12(4-6-20(13,18)19)15-8-10-3-5-16-17-10/h1-3,5,7,12,15H,4,6,8H2,(H,16,17)
InChIKeyGESJTGDOBQQVQI-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.56
Rot. Bonds3

About 6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61285878) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61285878
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCc2ccn[nH]2)c2cc(F)ccc21
InChIInChI=1S/C13H14FN3O2S/c14-9-1-2-13-11(7-9)12(4-6-20(13,18)19)15-8-10-3-5-16-17-10/h1-3,5,7,12,15H,4,6,8H2,(H,16,17)
InChIKeyGESJTGDOBQQVQI-UHFFFAOYSA-N
XLogP1.56
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 61285878) is 6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCc2ccn[nH]2)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is GESJTGDOBQQVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c14-9-1-2-13-11(7-9)12(4-6-20(13,18)19)15-8-10-3-5-16-17-10/h1-3,5,7,12,15H,4,6,8H2,(H,16,17).
What are the key properties of 6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 295.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61285878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).