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

C13H14FN3O2S — CID 60809643

IUPACN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine
SMILESCn1ccc(NC2CCS(=O)(=O)c3ccc(F)cc32)n1
InChIInChI=1S/C13H14FN3O2S/c1-17-6-4-13(16-17)15-11-5-7-20(18,19)12-3-2-9(14)8-10(11)12/h2-4,6,8,11H,5,7H2,1H3,(H,15,16)
InChIKeyRRVNFECCSHWCLI-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.89
Rot. Bonds2

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

N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine (PubChem CID 60809643) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine
PubChem CID60809643
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC NameN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine
SMILESCn1ccc(NC2CCS(=O)(=O)c3ccc(F)cc32)n1
InChIInChI=1S/C13H14FN3O2S/c1-17-6-4-13(16-17)15-11-5-7-20(18,19)12-3-2-9(14)8-10(11)12/h2-4,6,8,11H,5,7H2,1H3,(H,15,16)
InChIKeyRRVNFECCSHWCLI-UHFFFAOYSA-N
XLogP1.89
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine with MolForge

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Related Compounds

N-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]ethanesulfonamide
CID 17022757
4-[1-[[1-(2-Methylsulfonylethyl)pyrazol-3-yl]amino]ethyl]benzonitrile
CID 71857423
N-[4-(2-ethylsulfonylethyl)cyclohexyl]-1-(3-fluorophenyl)pyrazol-3-amine
CID 59545309
N-(2-benzylpyrazol-3-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 9118347
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide
CID 22203569
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide
CID 22205002
6-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43230822
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine
CID 43534720
1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine
CID 43543257
8-fluoro-N-(1-pyrazol-1-ylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43791855
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine
CID 54921043
1-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-3-amine
CID 54921330

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine?
The IUPAC name of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine (CID 60809643) is N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine.
What is the SMILES notation for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine?
The canonical SMILES for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine is Cn1ccc(NC2CCS(=O)(=O)c3ccc(F)cc32)n1.
What is the InChIKey of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine?
The InChIKey is RRVNFECCSHWCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-17-6-4-13(16-17)15-11-5-7-20(18,19)12-3-2-9(14)8-10(11)12/h2-4,6,8,11H,5,7H2,1H3,(H,15,16).
What are the key properties of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine?
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine has a molecular weight of 295.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine is sourced from PubChem (CID 60809643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).