N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C16H16FNO2S — CID 43763671

IUPACN-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCc2ccccc2F)c2ccccc21
InChIInChI=1S/C16H16FNO2S/c17-14-7-3-1-5-12(14)11-18-15-9-10-21(19,20)16-8-4-2-6-13(15)16/h1-8,15,18H,9-11H2
InChIKeyRRYUKBATCLAPRV-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.83
Rot. Bonds3

About N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43763671) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43763671
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC NameN-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCc2ccccc2F)c2ccccc21
InChIInChI=1S/C16H16FNO2S/c17-14-7-3-1-5-12(14)11-18-15-9-10-21(19,20)16-8-4-2-6-13(15)16/h1-8,15,18H,9-11H2
InChIKeyRRYUKBATCLAPRV-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522927
N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 62537076
N-(furan-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43754917
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
N-[(1-methylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925158
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 113491993
(4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 99856215
N-(4-chloro-2-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43785061
N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43761578
N-(4-chloro-3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43786134
N-[(1-ethylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104924977

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43763671) is N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCc2ccccc2F)c2ccccc21.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RRYUKBATCLAPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-14-7-3-1-5-12(14)11-18-15-9-10-21(19,20)16-8-4-2-6-13(15)16/h1-8,15,18H,9-11H2.
What are the key properties of N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 305.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43763671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).