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

C12H15NO2S — CID 2818399

IUPACN-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCc1ccc(NC2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C12H15NO2S/c1-9-3-4-11(7-10(9)2)13-12-5-6-16(14,15)8-12/h3-7,12-13H,8H2,1-2H3
InChIKeyHJXYTODHBGFIKK-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.03
Rot. Bonds2

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

N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 2818399) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID2818399
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC NameN-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCc1ccc(NC2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C12H15NO2S/c1-9-3-4-11(7-10(9)2)13-12-5-6-16(14,15)8-12/h3-7,12-13H,8H2,1-2H3
InChIKeyHJXYTODHBGFIKK-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-Thiophenamine, tetrahydro-N-(4-methylphenyl)-, 1,1-dioxide
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N-(2-methylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 2997953
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3-(p-Tolylamino)-2,3-dihydrothiophene 1,1-dioxide
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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 2818399) is N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is Cc1ccc(NC2C=CS(=O)(=O)C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is HJXYTODHBGFIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9-3-4-11(7-10(9)2)13-12-5-6-16(14,15)8-12/h3-7,12-13H,8H2,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 237.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 2818399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).