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

C14H15N3O2S — CID 106548701

IUPAC4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1Cn1ncc(C)cc1=O
InChIInChI=1S/C14H15N3O2S/c1-9-5-13(18)17(16-7-9)8-11-6-10(14(15)20)3-4-12(11)19-2/h3-7H,8H2,1-2H3,(H2,15,20)
InChIKeyVRUJMYQBJLXZBA-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.24
Rot. Bonds4

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

4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 106548701) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
PubChem CID106548701
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1Cn1ncc(C)cc1=O
InChIInChI=1S/C14H15N3O2S/c1-9-5-13(18)17(16-7-9)8-11-6-10(14(15)20)3-4-12(11)19-2/h3-7H,8H2,1-2H3,(H2,15,20)
InChIKeyVRUJMYQBJLXZBA-UHFFFAOYSA-N
XLogP1.24
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.24
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-chloro-4-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 106548726
2-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-5-methylpyridazin-3-one
CID 106548362
2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-5-methylpyridazin-3-one
CID 106548508
5-amino-2-[(2-methoxy-5-methylphenyl)methyl]pyridazin-3-one
CID 103218397
2-[(5-amino-2-methoxyphenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114393496
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889138
2-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-5-methylpyridazin-3-one
CID 106548987
2-[2-(4-methyl-6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
CID 106548705
4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511862
methyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548424
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669
ethyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 77231410

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide (CID 106548701) is 4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide is COc1ccc(C(N)=S)cc1Cn1ncc(C)cc1=O.
What is the InChIKey of 4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is VRUJMYQBJLXZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-5-13(18)17(16-7-9)8-11-6-10(14(15)20)3-4-12(11)19-2/h3-7H,8H2,1-2H3,(H2,15,20).
What are the key properties of 4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 289.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 106548701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).