4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine

C11H16N2O3S — CID 55232141

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine
SMILESCOc1cc(NC2CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C11H16N2O3S/c1-16-11-6-8(2-3-10(11)12)13-9-4-5-17(14,15)7-9/h2-3,6,9,13H,4-5,7,12H2,1H3
InChIKeyCZXBBYZKADMWNN-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.88
Rot. Bonds3

About 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine (PubChem CID 55232141) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine
PubChem CID55232141
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine
SMILESCOc1cc(NC2CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C11H16N2O3S/c1-16-11-6-8(2-3-10(11)12)13-9-4-5-17(14,15)7-9/h2-3,6,9,13H,4-5,7,12H2,1H3
InChIKeyCZXBBYZKADMWNN-UHFFFAOYSA-N
XLogP0.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001346
4-N-cyclooctyl-2-methoxybenzene-1,4-diamine
CID 63672291
3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine
CID 80721928
N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 61239465
4-N-(1-cyclopropylpyrrolidin-3-yl)-2-methoxybenzene-1,4-diamine
CID 63676263
2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 63678149
5-(4-amino-3-methoxyanilino)piperidin-2-one
CID 63675556
2-methoxy-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
CID 63669829
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide
CID 63924747
N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine
CID 113373403
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine (CID 55232141) is 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine is COc1cc(NC2CCS(=O)(=O)C2)ccc1N.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine?
The InChIKey is CZXBBYZKADMWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-16-11-6-8(2-3-10(11)12)13-9-4-5-17(14,15)7-9/h2-3,6,9,13H,4-5,7,12H2,1H3.
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine has a molecular weight of 256.33 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine is sourced from PubChem (CID 55232141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).