3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide

C13H12ClN3OS — CID 106548726

IUPAC3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
SMILESCc1cnn(Cc2ccc(C(N)=S)cc2Cl)c(=O)c1
InChIInChI=1S/C13H12ClN3OS/c1-8-4-12(18)17(16-6-8)7-10-3-2-9(13(15)19)5-11(10)14/h2-6H,7H2,1H3,(H2,15,19)
InChIKeyRYDKGANQHJKGCZ-UHFFFAOYSA-N
MW293.78 g/mol
LogP1.89
Rot. Bonds3

About 3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide

3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 106548726) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
PubChem CID106548726
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
SMILESCc1cnn(Cc2ccc(C(N)=S)cc2Cl)c(=O)c1
InChIInChI=1S/C13H12ClN3OS/c1-8-4-12(18)17(16-6-8)7-10-3-2-9(13(15)19)5-11(10)14/h2-6H,7H2,1H3,(H2,15,19)
InChIKeyRYDKGANQHJKGCZ-UHFFFAOYSA-N
XLogP1.89
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 51.89
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

4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 106548701
3-chloro-4-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzamide
CID 103218655
2-[(4,6-dichloro-3-pyridinyl)methyl]-5-methylpyridazin-3-one
CID 106548658
2-[(2,3-dichlorophenyl)methyl]-5-methylpyridazin-3-one
CID 22892828
2-[2-(3,4-dichlorophenyl)-2-oxoethyl]-5-methylpyridazin-3-one
CID 106548770
3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide
CID 102666438
3-chloro-4-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzenecarbothioamide
CID 102666472
3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669
2-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyridazin-3-one
CID 106548297
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 102667560

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide (CID 106548726) is 3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide is Cc1cnn(Cc2ccc(C(N)=S)cc2Cl)c(=O)c1.
What is the InChIKey of 3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is RYDKGANQHJKGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-8-4-12(18)17(16-6-8)7-10-3-2-9(13(15)19)5-11(10)14/h2-6H,7H2,1H3,(H2,15,19).
What are the key properties of 3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 293.78 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 106548726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).