3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide

C12H13N5S — CID 114700515

IUPAC3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide
SMILESCc1cnccc1CNc1nnccc1C(N)=S
InChIInChI=1S/C12H13N5S/c1-8-6-14-4-2-9(8)7-15-12-10(11(13)18)3-5-16-17-12/h2-6H,7H2,1H3,(H2,13,18)(H,15,17)
InChIKeyUVOAONAXMRNBLC-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.43
Rot. Bonds4

About 3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide

3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide (PubChem CID 114700515) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide
PubChem CID114700515
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide
SMILESCc1cnccc1CNc1nnccc1C(N)=S
InChIInChI=1S/C12H13N5S/c1-8-6-14-4-2-9(8)7-15-12-10(11(13)18)3-5-16-17-12/h2-6H,7H2,1H3,(H2,13,18)(H,15,17)
InChIKeyUVOAONAXMRNBLC-UHFFFAOYSA-N
XLogP1.43
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridazine-4-carbothioamide
CID 114139207
4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]pyridine-3-carbothioamide
CID 114700504
3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide
CID 80510898
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]pyridazine-4-carbothioamide
CID 80511243
3-(2,2-dimethylpropylamino)pyridazine-4-carbothioamide
CID 80512264
6-[(3-methyl-4-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 114700514
3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide
CID 80512063
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide
CID 80511449
2-methyl-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carbothioamide
CID 114768022
3-(pentylamino)pyridazine-4-carbothioamide
CID 80510880
3-[(2-methoxy-2-methylpropyl)amino]pyridazine-4-carbothioamide
CID 104761839
3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide
CID 80511772

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide (CID 114700515) is 3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide is Cc1cnccc1CNc1nnccc1C(N)=S.
What is the InChIKey of 3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide?
The InChIKey is UVOAONAXMRNBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8-6-14-4-2-9(8)7-15-12-10(11(13)18)3-5-16-17-12/h2-6H,7H2,1H3,(H2,13,18)(H,15,17).
What are the key properties of 3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide?
3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide has a molecular weight of 259.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 114700515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).