ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate

C11H16N4O2S — CID 80511255

IUPACethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)c1nnccc1C(N)=S
InChIInChI=1S/C11H16N4O2S/c1-3-17-9(16)5-7-15(2)11-8(10(12)18)4-6-13-14-11/h4,6H,3,5,7H2,1-2H3,(H2,12,18)
InChIKeyJZJUQHRGOZOTKK-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.50
Rot. Bonds6

About ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate

ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate (PubChem CID 80511255) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate
PubChem CID80511255
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Nameethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)c1nnccc1C(N)=S
InChIInChI=1S/C11H16N4O2S/c1-3-17-9(16)5-7-15(2)11-8(10(12)18)4-6-13-14-11/h4,6H,3,5,7H2,1-2H3,(H2,12,18)
InChIKeyJZJUQHRGOZOTKK-UHFFFAOYSA-N
XLogP0.50
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.50
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

3-[2-hydroxyethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511976
3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide
CID 107199808
2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide
CID 80511917
3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80512200
2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-cyclopropylacetamide
CID 80511338
3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide
CID 80511296
ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate
CID 114288353
3-[methyl(propyl)amino]pyridazine-4-carboxylic acid
CID 80517652
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-methylamino]acetate
CID 55103429
ethyl 3-[furo[3,2-c]pyridin-4-yl(methyl)amino]propanoate
CID 103911820
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pyridazine-4-carbothioamide
CID 80511340
ethyl 3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]propanoate
CID 113446561

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate?
The IUPAC name of ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate (CID 80511255) is ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate is CCOC(=O)CCN(C)c1nnccc1C(N)=S.
What is the InChIKey of ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate?
The InChIKey is JZJUQHRGOZOTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-3-17-9(16)5-7-15(2)11-8(10(12)18)4-6-13-14-11/h4,6H,3,5,7H2,1-2H3,(H2,12,18).
What are the key properties of ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate?
ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate has a molecular weight of 268.34 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate is sourced from PubChem (CID 80511255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).