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

C17H19NO2S — CID 43761854

IUPAC1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCCc2ccccc2)c2ccccc21
InChIInChI=1S/C17H19NO2S/c19-21(20)13-11-16(15-8-4-5-9-17(15)21)18-12-10-14-6-2-1-3-7-14/h1-9,16,18H,10-13H2
InChIKeyJNQFXASQOYLZIW-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.74
Rot. Bonds4

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

1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43761854) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43761854
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCCc2ccccc2)c2ccccc21
InChIInChI=1S/C17H19NO2S/c19-21(20)13-11-16(15-8-4-5-9-17(15)21)18-12-10-14-6-2-1-3-7-14/h1-9,16,18H,10-13H2
InChIKeyJNQFXASQOYLZIW-UHFFFAOYSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-N-(2-thiophen-3-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61474858
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63242476
(4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 129369105
N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 62537076
N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925177
N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 61211656
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900
N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43763671
N-[(1-ethylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104924977
N-(furan-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43754917
N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 102696007

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43761854) is 1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCCc2ccccc2)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is JNQFXASQOYLZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-21(20)13-11-16(15-8-4-5-9-17(15)21)18-12-10-14-6-2-1-3-7-14/h1-9,16,18H,10-13H2.
What are the key properties of 1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 301.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43761854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).