ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate

C12H17N3O2S — CID 62925746

IUPACethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)c1ccnc(C(N)=S)c1
InChIInChI=1S/C12H17N3O2S/c1-3-15(8-11(16)17-4-2)9-5-6-14-10(7-9)12(13)18/h5-7H,3-4,8H2,1-2H3,(H2,13,18)
InChIKeyODCBSPKLTBVRIR-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.11
Rot. Bonds6

About ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate

ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate (PubChem CID 62925746) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
PubChem CID62925746
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Nameethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)c1ccnc(C(N)=S)c1
InChIInChI=1S/C12H17N3O2S/c1-3-15(8-11(16)17-4-2)9-5-6-14-10(7-9)12(13)18/h5-7H,3-4,8H2,1-2H3,(H2,13,18)
InChIKeyODCBSPKLTBVRIR-UHFFFAOYSA-N
XLogP1.11
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate 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

methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
CID 62925404
ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
CID 81276651
ethyl 2-[(6-carbamothioyl-2-pyridinyl)-ethylamino]acetate
CID 64588452
ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate
CID 62926106
ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate
CID 62925037
ethyl 2-[[2-(dimethylcarbamoyl)-4-pyridinyl]-methylamino]acetate
CID 62005214
ethyl 2-[(3-amino-4-methyl-2-pyridinyl)-ethylamino]acetate
CID 114051236
ethyl 2-(4-amino-N-ethylanilino)acetate
CID 63233621
ethyl 2-[ethyl-(4-methoxypyrimidin-2-yl)amino]acetate
CID 62004945
ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate
CID 114767466
4-[2-aminoethyl(ethyl)amino]-N,N-diethylpyridine-2-carboxamide
CID 63765883
ethyl 2-[ethyl(pyrimidin-4-yl)amino]acetate
CID 62006262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate?
The IUPAC name of ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate (CID 62925746) is ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate is CCOC(=O)CN(CC)c1ccnc(C(N)=S)c1.
What is the InChIKey of ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate?
The InChIKey is ODCBSPKLTBVRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-15(8-11(16)17-4-2)9-5-6-14-10(7-9)12(13)18/h5-7H,3-4,8H2,1-2H3,(H2,13,18).
What are the key properties of ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate?
ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate has a molecular weight of 267.35 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate is sourced from PubChem (CID 62925746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).