3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide

C12H19N5OS — CID 106277533

IUPAC3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide
SMILESCc1nnc(NCC(C)(C)C(N)=O)c(C(N)=S)c1C
InChIInChI=1S/C12H19N5OS/c1-6-7(2)16-17-10(8(6)9(13)19)15-5-12(3,4)11(14)18/h5H2,1-4H3,(H2,13,19)(H2,14,18)(H,15,17)
InChIKeyNHUABYSORSKKJI-UHFFFAOYSA-N
MW281.39 g/mol
LogP0.65
Rot. Bonds5

About 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide

3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide (PubChem CID 106277533) has the molecular formula C12H19N5OS and a molecular weight of 281.39 g/mol. Its IUPAC name is 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide
PubChem CID106277533
Molecular FormulaC12H19N5OS
Molecular Weight281.39 g/mol
Exact Mass281.13
IUPAC Name3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide
SMILESCc1nnc(NCC(C)(C)C(N)=O)c(C(N)=S)c1C
InChIInChI=1S/C12H19N5OS/c1-6-7(2)16-17-10(8(6)9(13)19)15-5-12(3,4)11(14)18/h5H2,1-4H3,(H2,13,19)(H2,14,18)(H,15,17)
InChIKeyNHUABYSORSKKJI-UHFFFAOYSA-N
XLogP0.65
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide
CID 115407225
5,6-dimethyl-3-(2-sulfamoylethylamino)pyridazine-4-carbothioamide
CID 61098258
3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide
CID 64598722
3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61097438
3-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-2,2-dimethylpropanamide
CID 104918906
3-(2-ethoxyethylamino)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098457
5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide
CID 104761787
3-[2-[ethyl(methyl)amino]ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 62641522
3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide
CID 114167405
5,6-dimethyl-3-(1,3-thiazol-4-ylmethylamino)pyridazine-4-carbothioamide
CID 63825719
5,6-dimethyl-3-(3-pyrrolidin-1-ylpropylamino)pyridazine-4-carbothioamide
CID 62993232
5,6-dimethyl-3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
CID 106010142

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide (CID 106277533) is 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide is Cc1nnc(NCC(C)(C)C(N)=O)c(C(N)=S)c1C.
What is the InChIKey of 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide?
The InChIKey is NHUABYSORSKKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-6-7(2)16-17-10(8(6)9(13)19)15-5-12(3,4)11(14)18/h5H2,1-4H3,(H2,13,19)(H2,14,18)(H,15,17).
What are the key properties of 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide?
3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide has a molecular weight of 281.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 106277533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).