N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine

C15H18FN3S — CID 43768878

IUPACN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine
SMILESCc1nn(C)c(C)c1NC1CCSc2c(F)cccc21
InChIInChI=1S/C15H18FN3S/c1-9-14(10(2)19(3)18-9)17-13-7-8-20-15-11(13)5-4-6-12(15)16/h4-6,13,17H,7-8H2,1-3H3
InChIKeyBFLWXZDJXVEBRO-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.83
Rot. Bonds2

About N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine (PubChem CID 43768878) has the molecular formula C15H18FN3S and a molecular weight of 291.40 g/mol. Its IUPAC name is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine.

Molecular Properties

Compound NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine
PubChem CID43768878
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine
SMILESCc1nn(C)c(C)c1NC1CCSc2c(F)cccc21
InChIInChI=1S/C15H18FN3S/c1-9-14(10(2)19(3)18-9)17-13-7-8-20-15-11(13)5-4-6-12(15)16/h4-6,13,17H,7-8H2,1-3H3
InChIKeyBFLWXZDJXVEBRO-UHFFFAOYSA-N
XLogP3.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.83
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)-1,3,5-trimethylpyrazol-4-amine?
The IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine (CID 43768878) is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine.
What is the SMILES notation for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine?
The canonical SMILES for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine is Cc1nn(C)c(C)c1NC1CCSc2c(F)cccc21.
What is the InChIKey of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine?
The InChIKey is BFLWXZDJXVEBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-9-14(10(2)19(3)18-9)17-13-7-8-20-15-11(13)5-4-6-12(15)16/h4-6,13,17H,7-8H2,1-3H3.
What are the key properties of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine?
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,5-trimethylpyrazol-4-amine has a molecular weight of 291.40 g/mol, XLogP of 3.83, 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)-1,3,5-trimethylpyrazol-4-amine is sourced from PubChem (CID 43768878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).