N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

C14H18FNS — CID 113261603

IUPACN-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCC1CC1NC1CCSc2c(F)cccc21
InChIInChI=1S/C14H18FNS/c1-2-9-8-13(9)16-12-6-7-17-14-10(12)4-3-5-11(14)15/h3-5,9,12-13,16H,2,6-8H2,1H3
InChIKeyPFGXEVOABNLTAW-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.75
Rot. Bonds3

About N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 113261603) has the molecular formula C14H18FNS and a molecular weight of 251.37 g/mol. Its IUPAC name is N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID113261603
Molecular FormulaC14H18FNS
Molecular Weight251.37 g/mol
Exact Mass251.11
IUPAC NameN-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCC1CC1NC1CCSc2c(F)cccc21
InChIInChI=1S/C14H18FNS/c1-2-9-8-13(9)16-12-6-7-17-14-10(12)4-3-5-11(14)15/h3-5,9,12-13,16H,2,6-8H2,1H3
InChIKeyPFGXEVOABNLTAW-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 113261603) is N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is CCC1CC1NC1CCSc2c(F)cccc21.
What is the InChIKey of N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is PFGXEVOABNLTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNS/c1-2-9-8-13(9)16-12-6-7-17-14-10(12)4-3-5-11(14)15/h3-5,9,12-13,16H,2,6-8H2,1H3.
What are the key properties of N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 251.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 113261603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).