N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C15H13F2NO2S — CID 43761578

IUPACN-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(Nc2ccc(F)c(F)c2)c2ccccc21
InChIInChI=1S/C15H13F2NO2S/c16-12-6-5-10(9-13(12)17)18-14-7-8-21(19,20)15-4-2-1-3-11(14)15/h1-6,9,14,18H,7-8H2
InChIKeyZFLNBFVHBFTIRT-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.30
Rot. Bonds2

About N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43761578) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43761578
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC NameN-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(Nc2ccc(F)c(F)c2)c2ccccc21
InChIInChI=1S/C15H13F2NO2S/c16-12-6-5-10(9-13(12)17)18-14-7-8-21(19,20)15-4-2-1-3-11(14)15/h1-6,9,14,18H,7-8H2
InChIKeyZFLNBFVHBFTIRT-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43761578) is N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(Nc2ccc(F)c(F)c2)c2ccccc21.
What is the InChIKey of N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is ZFLNBFVHBFTIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c16-12-6-5-10(9-13(12)17)18-14-7-8-21(19,20)15-4-2-1-3-11(14)15/h1-6,9,14,18H,7-8H2.
What are the key properties of N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 309.34 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43761578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).