2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine

C12H16N2O2S — CID 114281268

IUPAC2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine
SMILESCc1cc(N)c(NC2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C12H16N2O2S/c1-8-5-11(13)12(6-9(8)2)14-10-3-4-17(15,16)7-10/h3-6,10,14H,7,13H2,1-2H3
InChIKeyGLKIMFFNURXSOK-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.61
Rot. Bonds2

About 2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine

2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine (PubChem CID 114281268) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine
PubChem CID114281268
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine
SMILESCc1cc(N)c(NC2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C12H16N2O2S/c1-8-5-11(13)12(6-9(8)2)14-10-3-4-17(15,16)7-10/h3-6,10,14H,7,13H2,1-2H3
InChIKeyGLKIMFFNURXSOK-UHFFFAOYSA-N
XLogP1.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine?
The IUPAC name of 2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine (CID 114281268) is 2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine is Cc1cc(N)c(NC2C=CS(=O)(=O)C2)cc1C.
What is the InChIKey of 2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine?
The InChIKey is GLKIMFFNURXSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-5-11(13)12(6-9(8)2)14-10-3-4-17(15,16)7-10/h3-6,10,14H,7,13H2,1-2H3.
What are the key properties of 2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine?
2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine has a molecular weight of 252.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4,5-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 114281268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).