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

C10H13N3O2S — CID 61497791

IUPACmethyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(C)Nc1ncccc1C(N)=S
InChIInChI=1S/C10H13N3O2S/c1-6(10(14)15-2)13-9-7(8(11)16)4-3-5-12-9/h3-6H,1-2H3,(H2,11,16)(H,12,13)
InChIKeyQXJGNHHTLUTBHW-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.69
Rot. Bonds4

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

methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate (PubChem CID 61497791) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate
PubChem CID61497791
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Namemethyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(C)Nc1ncccc1C(N)=S
InChIInChI=1S/C10H13N3O2S/c1-6(10(14)15-2)13-9-7(8(11)16)4-3-5-12-9/h3-6H,1-2H3,(H2,11,16)(H,12,13)
InChIKeyQXJGNHHTLUTBHW-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

methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate
CID 62683776
2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide
CID 54958501
2-[(3-carbamothioyl-2-pyridinyl)amino]-N-ethyl-N-methylpropanamide
CID 103110451
methyl 2-[(3-chloro-2-pyridinyl)amino]propanoate
CID 43515165
2-(1-thiophen-2-ylethylamino)pyridine-3-carbothioamide
CID 43534447
2-(octan-2-ylamino)pyridine-3-carbothioamide
CID 63518030
methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate
CID 114288314
2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide
CID 83144500
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide
CID 80512272
2-[(4-hydroxy-3-methylbutan-2-yl)amino]pyridine-3-carboxamide
CID 115643931
2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyridine-3-carboxylic acid
CID 55249525
2-[1-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide
CID 43533950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate (CID 61497791) is methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate is COC(=O)C(C)Nc1ncccc1C(N)=S.
What is the InChIKey of methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate?
The InChIKey is QXJGNHHTLUTBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-6(10(14)15-2)13-9-7(8(11)16)4-3-5-12-9/h3-6H,1-2H3,(H2,11,16)(H,12,13).
What are the key properties of methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate?
methyl 2-[(3-carbamothioyl-2-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-[(3-carbamothioyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 61497791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).