4-quinolin-8-yl-2H-phthalazine-1-thione

C17H11N3S — CID 106519692

IUPAC4-quinolin-8-yl-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(-c2cccc3cccnc23)c2ccccc12
InChIInChI=1S/C17H11N3S/c21-17-13-8-2-1-7-12(13)16(19-20-17)14-9-3-5-11-6-4-10-18-15(11)14/h1-10H,(H,20,21)
InChIKeyQURFXRKORYBOEW-UHFFFAOYSA-N
MW289.36 g/mol
LogP4.51
Rot. Bonds1

About 4-quinolin-8-yl-2H-phthalazine-1-thione

4-quinolin-8-yl-2H-phthalazine-1-thione (PubChem CID 106519692) has the molecular formula C17H11N3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-quinolin-8-yl-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-quinolin-8-yl-2H-phthalazine-1-thione
PubChem CID106519692
Molecular FormulaC17H11N3S
Molecular Weight289.36 g/mol
Exact Mass289.07
IUPAC Name4-quinolin-8-yl-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(-c2cccc3cccnc23)c2ccccc12
InChIInChI=1S/C17H11N3S/c21-17-13-8-2-1-7-12(13)16(19-20-17)14-9-3-5-11-6-4-10-18-15(11)14/h1-10H,(H,20,21)
InChIKeyQURFXRKORYBOEW-UHFFFAOYSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione
CID 106519659
8-pyridin-2-ylquinoline
CID 10982041
8-[2-[6-(3-quinolin-8-ylphenyl)triphenylen-2-yl]-4-pyridinyl]quinoline
CID 167027860
2-naphthalen-1-yl-9-quinolin-8-yl-1,10-phenanthroline
CID 134167279
2-(1H-indazol-3-yl)-1,10-phenanthroline
CID 71243200
8-(3-quinolin-8-ylphenyl)quinoline
CID 90955641
4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 168746995
mercury;8-phenylquinoline;hydrate
CID 174770535
methane;3,9,12,18-tetrazaheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5(10),6,8,11(16),12,14,18,20,22,24(28),25-tetradecaene
CID 157448357
8-(2,3-dihydro-1H-indol-6-yl)quinoline
CID 116698503
2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 145221325
bis(1,10-phenanthroline);ruthenium
CID 15001085

Frequently Asked Questions

What is the IUPAC name of 4-quinolin-8-yl-2H-phthalazine-1-thione?
The IUPAC name of 4-quinolin-8-yl-2H-phthalazine-1-thione (CID 106519692) is 4-quinolin-8-yl-2H-phthalazine-1-thione.
What is the SMILES notation for 4-quinolin-8-yl-2H-phthalazine-1-thione?
The canonical SMILES for 4-quinolin-8-yl-2H-phthalazine-1-thione is S=c1[nH]nc(-c2cccc3cccnc23)c2ccccc12.
What is the InChIKey of 4-quinolin-8-yl-2H-phthalazine-1-thione?
The InChIKey is QURFXRKORYBOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3S/c21-17-13-8-2-1-7-12(13)16(19-20-17)14-9-3-5-11-6-4-10-18-15(11)14/h1-10H,(H,20,21).
What are the key properties of 4-quinolin-8-yl-2H-phthalazine-1-thione?
4-quinolin-8-yl-2H-phthalazine-1-thione has a molecular weight of 289.36 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinolin-8-yl-2H-phthalazine-1-thione is sourced from PubChem (CID 106519692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).