1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine

C13H17NO2S — CID 2976082

IUPAC1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine
SMILESCC(C)c1ccc(NC2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO2S/c1-10(2)11-3-5-12(6-4-11)14-13-7-8-17(15,16)9-13/h3-8,10,13-14H,9H2,1-2H3
InChIKeyRQZRQRIKMVNRKK-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.53
Rot. Bonds3

About 1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine

1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine (PubChem CID 2976082) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine
PubChem CID2976082
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine
SMILESCC(C)c1ccc(NC2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO2S/c1-10(2)11-3-5-12(6-4-11)14-13-7-8-17(15,16)9-13/h3-8,10,13-14H,9H2,1-2H3
InChIKeyRQZRQRIKMVNRKK-UHFFFAOYSA-N
XLogP2.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine?
The IUPAC name of 1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine (CID 2976082) is 1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine is CC(C)c1ccc(NC2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine?
The InChIKey is RQZRQRIKMVNRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(2)11-3-5-12(6-4-11)14-13-7-8-17(15,16)9-13/h3-8,10,13-14H,9H2,1-2H3.
What are the key properties of 1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine?
1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine has a molecular weight of 251.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(4-propan-2-ylphenyl)-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 2976082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).