3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide

C14H9ClN4OS — CID 80511484

IUPAC3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Oc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H9ClN4OS/c15-10-3-4-11(12-8(10)2-1-6-17-12)20-14-9(13(16)21)5-7-18-19-14/h1-7H,(H2,16,21)
InChIKeyLJTUTHBLNJZRLG-UHFFFAOYSA-N
MW316.77 g/mol
LogP3.10
Rot. Bonds3

About 3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide

3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide (PubChem CID 80511484) has the molecular formula C14H9ClN4OS and a molecular weight of 316.77 g/mol. Its IUPAC name is 3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide
PubChem CID80511484
Molecular FormulaC14H9ClN4OS
Molecular Weight316.77 g/mol
Exact Mass316.02
IUPAC Name3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Oc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H9ClN4OS/c15-10-3-4-11(12-8(10)2-1-6-17-12)20-14-9(13(16)21)5-7-18-19-14/h1-7H,(H2,16,21)
InChIKeyLJTUTHBLNJZRLG-UHFFFAOYSA-N
XLogP3.10
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-chloroquinolin-8-yl)oxypyridazin-4-yl]methanamine
CID 80507747
3-(4-chloronaphthalen-1-yl)oxypyridazine-4-carboxylic acid
CID 80515552
5-chloro-4-(5-chloroquinolin-8-yl)oxypyrimidin-2-amine
CID 80881381
3-chloro-2-(5-chloroquinolin-8-yl)oxypyridine-4-carbonitrile
CID 107058861
(5-chloroquinolin-8-yl) methanesulfonate
CID 86302357
CID 12945983
CID 12945983
3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide
CID 80512567
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
5-amino-2-(5-chloroquinolin-8-yl)oxypyridine-3-carbonitrile
CID 60923164
[3-bromo-4-(5-chloroquinolin-8-yl)oxyphenyl]methanamine
CID 82784965
O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
CID 19839509
5-bromo-4-(5-chloroquinolin-8-yl)oxy-N-methylpyrimidin-2-amine
CID 80866833

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide?
The IUPAC name of 3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide (CID 80511484) is 3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide.
What is the SMILES notation for 3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide?
The canonical SMILES for 3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide is NC(=S)c1ccnnc1Oc1ccc(Cl)c2cccnc12.
What is the InChIKey of 3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide?
The InChIKey is LJTUTHBLNJZRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4OS/c15-10-3-4-11(12-8(10)2-1-6-17-12)20-14-9(13(16)21)5-7-18-19-14/h1-7H,(H2,16,21).
What are the key properties of 3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide?
3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide has a molecular weight of 316.77 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloroquinolin-8-yl)oxypyridazine-4-carbothioamide is sourced from PubChem (CID 80511484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).