4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine

C13H15N3O2S — CID 103962744

IUPAC4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine
SMILESNc1cnc2ccccc2c1NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N3O2S/c14-11-7-15-12-4-2-1-3-10(12)13(11)16-9-5-6-19(17,18)8-9/h1-4,7,9H,5-6,8,14H2,(H,15,16)
InChIKeyVZVXZAOLUTXEDP-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.42
Rot. Bonds2

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

4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine (PubChem CID 103962744) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine
PubChem CID103962744
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine
SMILESNc1cnc2ccccc2c1NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N3O2S/c14-11-7-15-12-4-2-1-3-10(12)13(11)16-9-5-6-19(17,18)8-9/h1-4,7,9H,5-6,8,14H2,(H,15,16)
InChIKeyVZVXZAOLUTXEDP-UHFFFAOYSA-N
XLogP1.42
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(1-methylpyrrolidin-3-yl)quinoline-3,4-diamine
CID 113359410
N-(1,1-dioxothiolan-3-yl)quinazolin-4-amine
CID 20999363
8-N-(1,1-dioxothiolan-3-yl)-7-fluoroquinoline-5,8-diamine
CID 83174233
4-N-(2-methylcyclopropyl)quinoline-3,4-diamine
CID 103963223
4-N-(cyclopentylmethyl)quinoline-3,4-diamine
CID 113359398
6-chloro-N-(1,1-dioxothiolan-3-yl)-8-methylquinolin-5-amine
CID 63162713
1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine
CID 62576998
6-methyl-4-N-(1-methylpyrrolidin-3-yl)quinoline-3,4-diamine
CID 123804895
N-(1,1-dioxothiolan-3-yl)dibenzofuran-2-amine
CID 60708524
6-[(1,1-dioxothiolan-3-yl)amino]-N,N-dimethylpyridine-3-carboxamide
CID 78956287
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169
4-N-(2-aminoethyl)quinoline-3,4-diamine
CID 103963227

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine (CID 103962744) is 4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine is Nc1cnc2ccccc2c1NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine?
The InChIKey is VZVXZAOLUTXEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-11-7-15-12-4-2-1-3-10(12)13(11)16-9-5-6-19(17,18)8-9/h1-4,7,9H,5-6,8,14H2,(H,15,16).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)quinoline-3,4-diamine has a molecular weight of 277.35 g/mol, XLogP of 1.42, 2 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)quinoline-3,4-diamine is sourced from PubChem (CID 103962744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).