4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine

C13H18N2O3S — CID 83002545

IUPAC4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine
SMILESCC(C)Oc1cc(NC2C=CS(=O)(=O)C2)ccc1N
InChIInChI=1S/C13H18N2O3S/c1-9(2)18-13-7-10(3-4-12(13)14)15-11-5-6-19(16,17)8-11/h3-7,9,11,15H,8,14H2,1-2H3
InChIKeyVJZRIEXCOJTMJD-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.78
Rot. Bonds4

About 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine

4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine (PubChem CID 83002545) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine
PubChem CID83002545
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine
SMILESCC(C)Oc1cc(NC2C=CS(=O)(=O)C2)ccc1N
InChIInChI=1S/C13H18N2O3S/c1-9(2)18-13-7-10(3-4-12(13)14)15-11-5-6-19(16,17)8-11/h3-7,9,11,15H,8,14H2,1-2H3
InChIKeyVJZRIEXCOJTMJD-UHFFFAOYSA-N
XLogP1.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine with MolForge

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Related Compounds

N-(3-nitro-5-propan-2-yloxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80733100
4-N-(2-ethylcyclopropyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 114107471
2-(4-amino-3-propan-2-yloxyanilino)cyclohexan-1-ol
CID 83002746
methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
CID 3359332
N-(4-fluorophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 5042951
5-(4-amino-3-propan-2-yloxyanilino)piperidin-2-one
CID 83002885
4-N-(2-methoxycyclopentyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002880
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-propan-2-yloxypyrimidin-4-amine
CID 66329616
4-(2,2-dimethylhydrazinyl)-2-propan-2-yloxyaniline
CID 83012844
3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine
CID 112647979
4-N-(1,2-dimethylpiperidin-4-yl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002828
4-N-(2-methoxy-2-methylpropyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 113449895

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine?
The IUPAC name of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine (CID 83002545) is 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine is CC(C)Oc1cc(NC2C=CS(=O)(=O)C2)ccc1N.
What is the InChIKey of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine?
The InChIKey is VJZRIEXCOJTMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(2)18-13-7-10(3-4-12(13)14)15-11-5-6-19(16,17)8-11/h3-7,9,11,15H,8,14H2,1-2H3.
What are the key properties of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine?
4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine has a molecular weight of 282.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine is sourced from PubChem (CID 83002545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).