methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate

C10H13N3O2S — CID 114288314

IUPACmethyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate
SMILESCOC(=O)C(C)Nc1cnccc1C(N)=S
InChIInChI=1S/C10H13N3O2S/c1-6(10(14)15-2)13-8-5-12-4-3-7(8)9(11)16/h3-6,13H,1-2H3,(H2,11,16)
InChIKeyOFXUCYZERCVWCW-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.69
Rot. Bonds4

About methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate

methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate (PubChem CID 114288314) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate
PubChem CID114288314
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Namemethyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate
SMILESCOC(=O)C(C)Nc1cnccc1C(N)=S
InChIInChI=1S/C10H13N3O2S/c1-6(10(14)15-2)13-8-5-12-4-3-7(8)9(11)16/h3-6,13H,1-2H3,(H2,11,16)
InChIKeyOFXUCYZERCVWCW-UHFFFAOYSA-N
XLogP0.69
TPSA77.24 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 ≤ 50.69
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

3-(butan-2-ylamino)pyridine-4-carbothioamide
CID 114288006
3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide
CID 114288327
2-[(4-carbamothioyl-3-pyridinyl)amino]-N,N-dimethylacetamide
CID 114288182
3-(1-thiophen-3-ylpropan-2-ylamino)pyridine-4-carbothioamide
CID 114288308
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
CID 63674729
methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate
CID 61497791
3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pyridine-4-carbothioamide
CID 114288338
3-[1-(oxan-4-yl)ethylamino]pyridine-4-carbothioamide
CID 114115172
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
3-(1-piperidin-1-ylpropan-2-ylamino)pyridine-4-carbothioamide
CID 114288317
3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide
CID 114288483
3-(carbamothioylamino)pyridine-4-carboxamide
CID 163269084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate?
The IUPAC name of methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate (CID 114288314) is methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate is COC(=O)C(C)Nc1cnccc1C(N)=S.
What is the InChIKey of methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate?
The InChIKey is OFXUCYZERCVWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-6(10(14)15-2)13-8-5-12-4-3-7(8)9(11)16/h3-6,13H,1-2H3,(H2,11,16).
What are the key properties of methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate?
methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate has a molecular weight of 239.30 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate is sourced from PubChem (CID 114288314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).