5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide

C11H13N5S2 — CID 63825719

IUPAC5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCc2cscn2)c(C(N)=S)c1C
InChIInChI=1S/C11H13N5S2/c1-6-7(2)15-16-11(9(6)10(12)17)13-3-8-4-18-5-14-8/h4-5H,3H2,1-2H3,(H2,12,17)(H,13,16)
InChIKeyIRNPCOKDRVAYOS-UHFFFAOYSA-N
MW279.39 g/mol
LogP1.80
Rot. Bonds4

About 5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide

5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide (PubChem CID 63825719) has the molecular formula C11H13N5S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide
PubChem CID63825719
Molecular FormulaC11H13N5S2
Molecular Weight279.39 g/mol
Exact Mass279.06
IUPAC Name5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NCc2cscn2)c(C(N)=S)c1C
InChIInChI=1S/C11H13N5S2/c1-6-7(2)15-16-11(9(6)10(12)17)13-3-8-4-18-5-14-8/h4-5H,3H2,1-2H3,(H2,12,17)(H,13,16)
InChIKeyIRNPCOKDRVAYOS-UHFFFAOYSA-N
XLogP1.80
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-N-ethyl-2,5-dimethyl-4-N-(1,3-thiazol-4-ylmethyl)pyrimidine-4,6-diamine
CID 80846634
3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61097438
3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide
CID 106277533
5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide
CID 104761787
5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide
CID 61098258
2-ethyl-5-methyl-4-N-(1,3-thiazol-4-ylmethyl)pyrimidine-4,6-diamine
CID 80985493
3,4-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,2-oxazol-5-amine
CID 130639832
4,6-dimethyl-2-(1,3-thiazol-4-ylmethylamino)pyridine-3-carboxylic acid
CID 63825381
3-[2-[ethyl(methyl)amino]ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 62641522
2-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine
CID 62407841
2-ethyl-5-methyl-6-N-propyl-4-N-(1,3-thiazol-4-ylmethyl)pyrimidine-4,6-diamine
CID 80983690
5,6-dimethyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]pyridazine-4-carboxylic acid
CID 106377656

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide (CID 63825719) is 5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide is Cc1nnc(NCc2cscn2)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide?
The InChIKey is IRNPCOKDRVAYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S2/c1-6-7(2)15-16-11(9(6)10(12)17)13-3-8-4-18-5-14-8/h4-5H,3H2,1-2H3,(H2,12,17)(H,13,16).
What are the key properties of 5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide has a molecular weight of 279.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 63825719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).