methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate

C12H18N4O2S — CID 55001699

IUPACmethyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C12H18N4O2S/c1-7-8(2)14-15-12(10(7)11(13)19)16(3)6-5-9(17)18-4/h5-6H2,1-4H3,(H2,13,19)
InChIKeyKDZDCXUVMLZYRT-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.73
Rot. Bonds5

About methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate

methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate (PubChem CID 55001699) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate
PubChem CID55001699
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Namemethyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C12H18N4O2S/c1-7-8(2)14-15-12(10(7)11(13)19)16(3)6-5-9(17)18-4/h5-6H2,1-4H3,(H2,13,19)
InChIKeyKDZDCXUVMLZYRT-UHFFFAOYSA-N
XLogP0.73
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate
CID 55001700
methyl 4-[(4-cyano-5,6-dimethylpyridazin-3-yl)-methylamino]butanoate
CID 55006947
methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]propanoate
CID 114787553
3-[bis(2-methylpropyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61378299
3-[3,3-dimethylbutan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 55008651
methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate
CID 62302439
5,6-dimethyl-3-[methyl(2-propan-2-yloxyethyl)amino]pyridazine-4-carboxylic acid
CID 81074322
3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61426032
3-(2-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 62002641
5,6-dimethyl-3-[methyl(1-methylsulfanylpropan-2-yl)amino]pyridazine-4-carbothioamide
CID 112659783
methyl 3-[(4-cyano-5,6-dimethylpyridazin-3-yl)-(2-methoxyethyl)amino]propanoate
CID 115534528
ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate
CID 80511255

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate (CID 55001699) is methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate is COC(=O)CCN(C)c1nnc(C)c(C)c1C(N)=S.
What is the InChIKey of methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate?
The InChIKey is KDZDCXUVMLZYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-7-8(2)14-15-12(10(7)11(13)19)16(3)6-5-9(17)18-4/h5-6H2,1-4H3,(H2,13,19).
What are the key properties of methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate?
methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate has a molecular weight of 282.37 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate is sourced from PubChem (CID 55001699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).