3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide

C13H14N4OS — CID 80510898

IUPAC3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide
SMILESCOc1ccccc1CNc1nnccc1C(N)=S
InChIInChI=1S/C13H14N4OS/c1-18-11-5-3-2-4-9(11)8-15-13-10(12(14)19)6-7-16-17-13/h2-7H,8H2,1H3,(H2,14,19)(H,15,17)
InChIKeyUJZHSNKPEJBNPW-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.73
Rot. Bonds5

About 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide

3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide (PubChem CID 80510898) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide
PubChem CID80510898
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide
SMILESCOc1ccccc1CNc1nnccc1C(N)=S
InChIInChI=1S/C13H14N4OS/c1-18-11-5-3-2-4-9(11)8-15-13-10(12(14)19)6-7-16-17-13/h2-7H,8H2,1H3,(H2,14,19)(H,15,17)
InChIKeyUJZHSNKPEJBNPW-UHFFFAOYSA-N
XLogP1.73
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridazine-4-carbothioamide
CID 114139207
3-(2,2-dimethylpropylamino)pyridazine-4-carbothioamide
CID 80512264
3-[(2-methoxy-2-methylpropyl)amino]pyridazine-4-carbothioamide
CID 104761839
5-amino-2-[(2-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 61357803
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide
CID 80511449
3-chloro-2-[(2-methoxyphenyl)methylamino]pyridine-4-carboxylic acid
CID 107061768
2-[2-[(2-methoxyphenyl)methylamino]phenyl]acetamide
CID 43738441
3-(2,2-dimethylhydrazinyl)pyridazine-4-carbothioamide
CID 83016391
3-(aminomethyl)-N-[(2-methoxyphenyl)methyl]pyridin-4-amine
CID 115045042
N-[(2-methoxyphenyl)methyl]-1,4-dimethylpyrazol-3-amine
CID 122168805
2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide
CID 106261389
4-N-[(2-methoxyphenyl)methyl]-2-methyl-1H-imidazole-4,5-diamine
CID 55012041

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide (CID 80510898) is 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide is COc1ccccc1CNc1nnccc1C(N)=S.
What is the InChIKey of 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide?
The InChIKey is UJZHSNKPEJBNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-18-11-5-3-2-4-9(11)8-15-13-10(12(14)19)6-7-16-17-13/h2-7H,8H2,1H3,(H2,14,19)(H,15,17).
What are the key properties of 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide?
3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide has a molecular weight of 274.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80510898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).