N-(4-ethylphenyl)-1,1-dioxothian-4-amine

C13H19NO2S — CID 43511548

IUPACN-(4-ethylphenyl)-1,1-dioxothian-4-amine
SMILESCCc1ccc(NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H19NO2S/c1-2-11-3-5-12(6-4-11)14-13-7-9-17(15,16)10-8-13/h3-6,13-14H,2,7-10H2,1H3
InChIKeyAQVDGADMEOIMGX-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.24
Rot. Bonds3

About N-(4-ethylphenyl)-1,1-dioxothian-4-amine

N-(4-ethylphenyl)-1,1-dioxothian-4-amine (PubChem CID 43511548) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(4-ethylphenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-1,1-dioxothian-4-amine
PubChem CID43511548
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(4-ethylphenyl)-1,1-dioxothian-4-amine
SMILESCCc1ccc(NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H19NO2S/c1-2-11-3-5-12(6-4-11)14-13-7-9-17(15,16)10-8-13/h3-6,13-14H,2,7-10H2,1H3
InChIKeyAQVDGADMEOIMGX-UHFFFAOYSA-N
XLogP2.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(4-ethylphenyl)-1,1-dioxothian-4-amine (CID 43511548) is N-(4-ethylphenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(4-ethylphenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(4-ethylphenyl)-1,1-dioxothian-4-amine is CCc1ccc(NC2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-1,1-dioxothian-4-amine?
The InChIKey is AQVDGADMEOIMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-11-3-5-12(6-4-11)14-13-7-9-17(15,16)10-8-13/h3-6,13-14H,2,7-10H2,1H3.
What are the key properties of N-(4-ethylphenyl)-1,1-dioxothian-4-amine?
N-(4-ethylphenyl)-1,1-dioxothian-4-amine has a molecular weight of 253.37 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43511548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).