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

C11H14N2O2S — CID 112647979

IUPAC3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NC2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C11H14N2O2S/c1-8-4-9(12)6-11(5-8)13-10-2-3-16(14,15)7-10/h2-6,10,13H,7,12H2,1H3
InChIKeyKKQCPKOAGKESND-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.30
Rot. Bonds2

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

3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine (PubChem CID 112647979) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine
PubChem CID112647979
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NC2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C11H14N2O2S/c1-8-4-9(12)6-11(5-8)13-10-2-3-16(14,15)7-10/h2-6,10,13H,7,12H2,1H3
InChIKeyKKQCPKOAGKESND-UHFFFAOYSA-N
XLogP1.30
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.30
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 3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine (CID 112647979) is 3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine is Cc1cc(N)cc(NC2C=CS(=O)(=O)C2)c1.
What is the InChIKey of 3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine?
The InChIKey is KKQCPKOAGKESND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-8-4-9(12)6-11(5-8)13-10-2-3-16(14,15)7-10/h2-6,10,13H,7,12H2,1H3.
What are the key properties of 3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine?
3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine has a molecular weight of 238.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 112647979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).