2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide

C9H13N5OS — CID 80511917

IUPAC2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)c1nnccc1C(N)=S
InChIInChI=1S/C9H13N5OS/c1-11-7(15)5-14(2)9-6(8(10)16)3-4-12-13-9/h3-4H,5H2,1-2H3,(H2,10,16)(H,11,15)
InChIKeyLKXJOASICQDIQF-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.71
Rot. Bonds4

About 2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide

2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide (PubChem CID 80511917) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide
PubChem CID80511917
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)c1nnccc1C(N)=S
InChIInChI=1S/C9H13N5OS/c1-11-7(15)5-14(2)9-6(8(10)16)3-4-12-13-9/h3-4H,5H2,1-2H3,(H2,10,16)(H,11,15)
InChIKeyLKXJOASICQDIQF-UHFFFAOYSA-N
XLogP-0.71
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-cyclopropylacetamide
CID 80511338
3-[2-hydroxyethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511976
ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate
CID 80511255
3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80512200
3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide
CID 107199808
3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide
CID 80511296
2-[(3-carbamothioylpyrazin-2-yl)-methylamino]-N-ethylacetamide
CID 62683608
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pyridazine-4-carbothioamide
CID 80511340
2-[[4-(aminomethyl)pyridazin-3-yl]-propylamino]-N-methylacetamide
CID 80509081
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide
CID 113269585
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide
CID 80512272
3-[methyl(propyl)amino]pyridazine-4-carboxylic acid
CID 80517652

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide?
The IUPAC name of 2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide (CID 80511917) is 2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide is CNC(=O)CN(C)c1nnccc1C(N)=S.
What is the InChIKey of 2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide?
The InChIKey is LKXJOASICQDIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-11-7(15)5-14(2)9-6(8(10)16)3-4-12-13-9/h3-4H,5H2,1-2H3,(H2,10,16)(H,11,15).
What are the key properties of 2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide?
2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide has a molecular weight of 239.30 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide is sourced from PubChem (CID 80511917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).