3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione

C8H5ClN4S — CID 106516243

IUPAC3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione
SMILESS=c1[nH]nc(Cl)cc1-c1cncnc1
InChIInChI=1S/C8H5ClN4S/c9-7-1-6(8(14)13-12-7)5-2-10-4-11-3-5/h1-4H,(H,13,14)
InChIKeyRSYZMEXOJXJIPO-UHFFFAOYSA-N
MW224.68 g/mol
LogP2.25
Rot. Bonds1

About 3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione

3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione (PubChem CID 106516243) has the molecular formula C8H5ClN4S and a molecular weight of 224.68 g/mol. Its IUPAC name is 3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione
PubChem CID106516243
Molecular FormulaC8H5ClN4S
Molecular Weight224.68 g/mol
Exact Mass223.99
IUPAC Name3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione
SMILESS=c1[nH]nc(Cl)cc1-c1cncnc1
InChIInChI=1S/C8H5ClN4S/c9-7-1-6(8(14)13-12-7)5-2-10-4-11-3-5/h1-4H,(H,13,14)
InChIKeyRSYZMEXOJXJIPO-UHFFFAOYSA-N
XLogP2.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.68
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-(6-methyl-3-pyridinyl)-1H-pyridazine-6-thione
CID 106517753
3-chloro-5-pyridin-2-yl-1H-pyridazine-6-thione
CID 106517801
3-chloro-5-(2-methylphenyl)-1H-pyridazine-6-thione
CID 106514485
methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate
CID 106522928
3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione
CID 106522982
3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione
CID 106520541
(5-chloro-2-pyrimidin-5-ylphenyl)methanamine
CID 66160696
5-chloro-N-methyl-2-pyrimidin-5-ylaniline
CID 123832695
5-[5-[3-(3-pyrimidin-5-yl-1H-pyrazol-5-yl)phenyl]-1H-pyrazol-3-yl]pyrimidine
CID 118529655
2-chloro-4-methyl-6-pyrimidin-5-ylpyrimidine
CID 79072665
2-chloro-4-pyrimidin-5-yl-1,3,5-triazine
CID 130058306
5-pyrimidin-5-yl-1H-pyrazol-4-amine
CID 96634021

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione?
The IUPAC name of 3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione (CID 106516243) is 3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione.
What is the SMILES notation for 3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione?
The canonical SMILES for 3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione is S=c1[nH]nc(Cl)cc1-c1cncnc1.
What is the InChIKey of 3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione?
The InChIKey is RSYZMEXOJXJIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4S/c9-7-1-6(8(14)13-12-7)5-2-10-4-11-3-5/h1-4H,(H,13,14).
What are the key properties of 3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione?
3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione has a molecular weight of 224.68 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-pyrimidin-5-yl-1H-pyridazine-6-thione is sourced from PubChem (CID 106516243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).