ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate

C11H15N3O2S — CID 64589637

IUPACethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1cccc(C(N)=S)n1
InChIInChI=1S/C11H15N3O2S/c1-3-16-11(15)7(2)13-9-6-4-5-8(14-9)10(12)17/h4-7H,3H2,1-2H3,(H2,12,17)(H,13,14)
InChIKeyCJCBRHATMDVXMG-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.08
Rot. Bonds5

About ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate

ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate (PubChem CID 64589637) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate
PubChem CID64589637
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Nameethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1cccc(C(N)=S)n1
InChIInChI=1S/C11H15N3O2S/c1-3-16-11(15)7(2)13-9-6-4-5-8(14-9)10(12)17/h4-7H,3H2,1-2H3,(H2,12,17)(H,13,14)
InChIKeyCJCBRHATMDVXMG-UHFFFAOYSA-N
XLogP1.08
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(6-methyl-2-pyridinyl)amino]propanoate
CID 61499213
methyl 2-[[6-(propylamino)-2-pyridinyl]amino]propanoate
CID 80801764
6-(ethylamino)pyridine-2-carbothioamide
CID 64587628
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
2-[(6-carbamothioyl-2-pyridinyl)amino]-N,N-diethylacetamide
CID 113406261
6-[[(2S)-butan-2-yl]amino]pyridine-2-carboxamide
CID 123938192
6-(2-propan-2-yloxyethylamino)pyridine-2-carbothioamide
CID 104761801
methyl 6-[(1-ethoxy-1-oxopropan-2-yl)amino]pyridazine-3-carboxylate
CID 54960640
propyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498670
6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide
CID 64589642
2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate
CID 83205321
ethyl 2-[(4-methylquinolin-2-yl)amino]propanoate
CID 102436665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate?
The IUPAC name of ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate (CID 64589637) is ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate is CCOC(=O)C(C)Nc1cccc(C(N)=S)n1.
What is the InChIKey of ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate?
The InChIKey is CJCBRHATMDVXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-3-16-11(15)7(2)13-9-6-4-5-8(14-9)10(12)17/h4-7H,3H2,1-2H3,(H2,12,17)(H,13,14).
What are the key properties of ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate?
ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate has a molecular weight of 253.33 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-carbamothioyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 64589637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).