N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine

C13H14FN3S — CID 54921043

IUPACN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine
SMILESCn1ccc(NC2CCSc3c(F)cccc32)n1
InChIInChI=1S/C13H14FN3S/c1-17-7-5-12(16-17)15-11-6-8-18-13-9(11)3-2-4-10(13)14/h2-5,7,11H,6,8H2,1H3,(H,15,16)
InChIKeyTVZDLFXNEFPHQN-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.21
Rot. Bonds2

About N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine (PubChem CID 54921043) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine
PubChem CID54921043
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine
SMILESCn1ccc(NC2CCSc3c(F)cccc32)n1
InChIInChI=1S/C13H14FN3S/c1-17-7-5-12(16-17)15-11-6-8-18-13-9(11)3-2-4-10(13)14/h2-5,7,11H,6,8H2,1H3,(H,15,16)
InChIKeyTVZDLFXNEFPHQN-UHFFFAOYSA-N
XLogP3.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine?
The IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine (CID 54921043) is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine.
What is the SMILES notation for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine?
The canonical SMILES for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine is Cn1ccc(NC2CCSc3c(F)cccc32)n1.
What is the InChIKey of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine?
The InChIKey is TVZDLFXNEFPHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c1-17-7-5-12(16-17)15-11-6-8-18-13-9(11)3-2-4-10(13)14/h2-5,7,11H,6,8H2,1H3,(H,15,16).
What are the key properties of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine?
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine has a molecular weight of 263.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-3-amine is sourced from PubChem (CID 54921043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).