N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C13H18FNO2S — CID 79415084

IUPACN-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCNC1c2cccc(F)c2S(=O)(=O)C(C)C1C
InChIInChI=1S/C13H18FNO2S/c1-4-15-12-8(2)9(3)18(16,17)13-10(12)6-5-7-11(13)14/h5-9,12,15H,4H2,1-3H3
InChIKeyJEGHJFLXQTVKLU-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.29
Rot. Bonds2

About N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 79415084) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID79415084
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC NameN-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCNC1c2cccc(F)c2S(=O)(=O)C(C)C1C
InChIInChI=1S/C13H18FNO2S/c1-4-15-12-8(2)9(3)18(16,17)13-10(12)6-5-7-11(13)14/h5-9,12,15H,4H2,1-3H3
InChIKeyJEGHJFLXQTVKLU-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 79415084) is N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CCNC1c2cccc(F)c2S(=O)(=O)C(C)C1C.
What is the InChIKey of N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is JEGHJFLXQTVKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-4-15-12-8(2)9(3)18(16,17)13-10(12)6-5-7-11(13)14/h5-9,12,15H,4H2,1-3H3.
What are the key properties of N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 271.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 79415084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).