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

C14H16FN3O2S — CID 61348874

IUPAC6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cc(CNC2CCS(=O)(=O)c3ccc(F)cc32)cn1
InChIInChI=1S/C14H16FN3O2S/c1-18-9-10(8-17-18)7-16-13-4-5-21(19,20)14-3-2-11(15)6-12(13)14/h2-3,6,8-9,13,16H,4-5,7H2,1H3
InChIKeyFLGITYDZMAOYFZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.57
Rot. Bonds3

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

6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61348874) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61348874
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cc(CNC2CCS(=O)(=O)c3ccc(F)cc32)cn1
InChIInChI=1S/C14H16FN3O2S/c1-18-9-10(8-17-18)7-16-13-4-5-21(19,20)14-3-2-11(15)6-12(13)14/h2-3,6,8-9,13,16H,4-5,7H2,1H3
InChIKeyFLGITYDZMAOYFZ-UHFFFAOYSA-N
XLogP1.57
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 61348874) is 6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is Cn1cc(CNC2CCS(=O)(=O)c3ccc(F)cc32)cn1.
What is the InChIKey of 6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is FLGITYDZMAOYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-18-9-10(8-17-18)7-16-13-4-5-21(19,20)14-3-2-11(15)6-12(13)14/h2-3,6,8-9,13,16H,4-5,7H2,1H3.
What are the key properties of 6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 309.37 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61348874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).