2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide

C9H13N5OS — CID 80511155

IUPAC2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide
SMILESCC(C)(Nc1nnccc1C(N)=S)C(N)=O
InChIInChI=1S/C9H13N5OS/c1-9(2,8(11)15)13-7-5(6(10)16)3-4-12-14-7/h3-4H,1-2H3,(H2,10,16)(H2,11,15)(H,13,14)
InChIKeyCOAYPIBBRVFBMV-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.21
Rot. Bonds4

About 2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide

2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide (PubChem CID 80511155) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide.

Molecular Properties

Compound Name2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide
PubChem CID80511155
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide
SMILESCC(C)(Nc1nnccc1C(N)=S)C(N)=O
InChIInChI=1S/C9H13N5OS/c1-9(2,8(11)15)13-7-5(6(10)16)3-4-12-14-7/h3-4H,1-2H3,(H2,10,16)(H2,11,15)(H,13,14)
InChIKeyCOAYPIBBRVFBMV-UHFFFAOYSA-N
XLogP-0.21
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-0.21
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-dimethylpropylamino)pyridazine-4-carbothioamide
CID 80512264
3-(methylamino)pyridazine-4-carboxamide
CID 66829244
3-(pentylamino)pyridazine-4-carbothioamide
CID 80510880
3-[(2-methoxy-2-methylpropyl)amino]pyridazine-4-carbothioamide
CID 104761839
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide
CID 80512381
3-(2,2-dimethylhydrazinyl)pyridazine-4-carbothioamide
CID 83016391
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide
CID 80512272
2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide
CID 107934852
3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
CID 80511571
3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
CID 106010196
3-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazine-4-carbothioamide
CID 80511799
2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanamide
CID 83064563

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide?
The IUPAC name of 2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide (CID 80511155) is 2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide.
What is the SMILES notation for 2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide?
The canonical SMILES for 2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide is CC(C)(Nc1nnccc1C(N)=S)C(N)=O.
What is the InChIKey of 2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide?
The InChIKey is COAYPIBBRVFBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-9(2,8(11)15)13-7-5(6(10)16)3-4-12-14-7/h3-4H,1-2H3,(H2,10,16)(H2,11,15)(H,13,14).
What are the key properties of 2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide?
2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide has a molecular weight of 239.30 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide is sourced from PubChem (CID 80511155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).