2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine

C14H17N3O2S — CID 63923297

IUPAC2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine
SMILESNc1ccc2nc(NC3CCCS(=O)(=O)C3)ccc2c1
InChIInChI=1S/C14H17N3O2S/c15-11-4-5-13-10(8-11)3-6-14(17-13)16-12-2-1-7-20(18,19)9-12/h3-6,8,12H,1-2,7,9,15H2,(H,16,17)
InChIKeyDPJNESRESCYJPZ-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.81
Rot. Bonds2

About 2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine

2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine (PubChem CID 63923297) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine
PubChem CID63923297
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine
SMILESNc1ccc2nc(NC3CCCS(=O)(=O)C3)ccc2c1
InChIInChI=1S/C14H17N3O2S/c15-11-4-5-13-10(8-11)3-6-14(17-13)16-12-2-1-7-20(18,19)9-12/h3-6,8,12H,1-2,7,9,15H2,(H,16,17)
InChIKeyDPJNESRESCYJPZ-UHFFFAOYSA-N
XLogP1.81
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-cyclobutylquinoline-2,6-diamine
CID 62414145
4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine
CID 64588325
4-[(6-aminoquinolin-2-yl)amino]cyclohexan-1-ol
CID 43450840
2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
CID 63923099
6-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63963890
2-N-(4-propylcyclohexyl)quinoline-2,6-diamine
CID 63402555
5-[(6-aminoquinolin-2-yl)amino]-1-methylpiperidin-2-one
CID 64655505
methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63924580
2-N-(2,2-dimethylcyclopentyl)quinoline-2,6-diamine
CID 79861402
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
N-(1,1-dioxothian-3-yl)quinoxalin-6-amine
CID 63923027
4-[(1,1-dioxothian-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956662

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine?
The IUPAC name of 2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine (CID 63923297) is 2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine?
The canonical SMILES for 2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine is Nc1ccc2nc(NC3CCCS(=O)(=O)C3)ccc2c1.
What is the InChIKey of 2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine?
The InChIKey is DPJNESRESCYJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-11-4-5-13-10(8-11)3-6-14(17-13)16-12-2-1-7-20(18,19)9-12/h3-6,8,12H,1-2,7,9,15H2,(H,16,17).
What are the key properties of 2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine?
2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine has a molecular weight of 291.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine is sourced from PubChem (CID 63923297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).