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

C9H13N5OS — CID 80512272

IUPAC2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)Nc1nnccc1C(N)=S
InChIInChI=1S/C9H13N5OS/c1-5(9(15)11-2)13-8-6(7(10)16)3-4-12-14-8/h3-5H,1-2H3,(H2,10,16)(H,11,15)(H,13,14)
InChIKeyXMUZJCOQDWUDPS-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.34
Rot. Bonds4

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

2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide (PubChem CID 80512272) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide
PubChem CID80512272
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)Nc1nnccc1C(N)=S
InChIInChI=1S/C9H13N5OS/c1-5(9(15)11-2)13-8-6(7(10)16)3-4-12-14-8/h3-5H,1-2H3,(H2,10,16)(H,11,15)(H,13,14)
InChIKeyXMUZJCOQDWUDPS-UHFFFAOYSA-N
XLogP-0.34
TPSA92.93 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 ≤ 5-0.34
H-Bond Donors ≤ 53
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-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide?
The IUPAC name of 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide (CID 80512272) is 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide?
The canonical SMILES for 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide is CNC(=O)C(C)Nc1nnccc1C(N)=S.
What is the InChIKey of 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide?
The InChIKey is XMUZJCOQDWUDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-5(9(15)11-2)13-8-6(7(10)16)3-4-12-14-8/h3-5H,1-2H3,(H2,10,16)(H,11,15)(H,13,14).
What are the key properties of 2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide?
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide has a molecular weight of 239.30 g/mol, XLogP of -0.34, 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]-N-methylpropanamide is sourced from PubChem (CID 80512272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).