N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine

C18H22N2O2S — CID 50961730

IUPACN-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine
SMILESCCN(Cc1ccc(-c2ccccn2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O2S/c1-2-20(17-10-12-23(21,22)14-17)13-15-6-8-16(9-7-15)18-5-3-4-11-19-18/h3-9,11,17H,2,10,12-14H2,1H3
InChIKeyFUTRPPUZJIVHBU-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.76
Rot. Bonds5

About N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine

N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine (PubChem CID 50961730) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine
PubChem CID50961730
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine
SMILESCCN(Cc1ccc(-c2ccccn2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O2S/c1-2-20(17-10-12-23(21,22)14-17)13-15-6-8-16(9-7-15)18-5-3-4-11-19-18/h3-9,11,17H,2,10,12-14H2,1H3
InChIKeyFUTRPPUZJIVHBU-UHFFFAOYSA-N
XLogP2.76
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine?
The IUPAC name of N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine (CID 50961730) is N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine is CCN(Cc1ccc(-c2ccccn2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine?
The InChIKey is FUTRPPUZJIVHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-2-20(17-10-12-23(21,22)14-17)13-15-6-8-16(9-7-15)18-5-3-4-11-19-18/h3-9,11,17H,2,10,12-14H2,1H3.
What are the key properties of N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine?
N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine has a molecular weight of 330.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1-dioxo-N-[(4-pyridin-2-ylphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 50961730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).