3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione

C12H13N3OS — CID 106523217

IUPAC3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione
SMILESCOc1ccc(CNc2ccc(=S)[nH]n2)cc1
InChIInChI=1S/C12H13N3OS/c1-16-10-4-2-9(3-5-10)8-13-11-6-7-12(17)15-14-11/h2-7H,8H2,1H3,(H,13,14)(H,15,17)
InChIKeyCKYSVSYRWCHNBL-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.76
Rot. Bonds4

About 3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione

3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione (PubChem CID 106523217) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione
PubChem CID106523217
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione
SMILESCOc1ccc(CNc2ccc(=S)[nH]n2)cc1
InChIInChI=1S/C12H13N3OS/c1-16-10-4-2-9(3-5-10)8-13-11-6-7-12(17)15-14-11/h2-7H,8H2,1H3,(H,13,14)(H,15,17)
InChIKeyCKYSVSYRWCHNBL-UHFFFAOYSA-N
XLogP2.76
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 61311584
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
3-N-(4-methoxyphenyl)-6-N-[(4-methoxyphenyl)methyl]pyridazine-3,6-diamine
CID 101161568
N-[(4-bromophenyl)methyl]-5-methoxypyridin-2-amine
CID 103802163
2-hydrazinyl-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 18520488
2-N-[(4-methoxyphenyl)methyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890248
N-[(4-methoxyphenyl)methyl]-5-propan-2-ylpyridin-2-amine
CID 118954417
4-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 136973640
N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine
CID 82671591
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865
5-chloro-N-[(4-methoxyphenyl)methyl]-4-methylpyrimidin-2-amine
CID 90902051
N-[(4-methoxyphenyl)methyl]-5-(5-methylpyrimidin-2-yl)oxypyridin-2-amine
CID 158165887

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione?
The IUPAC name of 3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione (CID 106523217) is 3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione?
The canonical SMILES for 3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione is COc1ccc(CNc2ccc(=S)[nH]n2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione?
The InChIKey is CKYSVSYRWCHNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-16-10-4-2-9(3-5-10)8-13-11-6-7-12(17)15-14-11/h2-7H,8H2,1H3,(H,13,14)(H,15,17).
What are the key properties of 3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione?
3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione has a molecular weight of 247.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione is sourced from PubChem (CID 106523217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).