2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide

C13H21N5OS — CID 103110463

IUPAC2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)Nc1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C13H21N5OS/c1-6-18(5)13(19)9(4)15-12-10(11(14)20)7(2)8(3)16-17-12/h9H,6H2,1-5H3,(H2,14,20)(H,15,17)
InChIKeyJDDGCCRLCGSNMF-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.01
Rot. Bonds5

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

2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide (PubChem CID 103110463) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide
PubChem CID103110463
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)Nc1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C13H21N5OS/c1-6-18(5)13(19)9(4)15-12-10(11(14)20)7(2)8(3)16-17-12/h9H,6H2,1-5H3,(H2,14,20)(H,15,17)
InChIKeyJDDGCCRLCGSNMF-UHFFFAOYSA-N
XLogP1.01
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide (CID 103110463) is 2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)Nc1nnc(C)c(C)c1C(N)=S.
What is the InChIKey of 2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide?
The InChIKey is JDDGCCRLCGSNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-6-18(5)13(19)9(4)15-12-10(11(14)20)7(2)8(3)16-17-12/h9H,6H2,1-5H3,(H2,14,20)(H,15,17).
What are the key properties of 2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide?
2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide has a molecular weight of 295.41 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)amino]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 103110463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).