ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate

C13H19N3O2S — CID 114767466

IUPACethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)c1cc(C(N)=S)cc(C)n1
InChIInChI=1S/C13H19N3O2S/c1-4-16(8-12(17)18-5-2)11-7-10(13(14)19)6-9(3)15-11/h6-7H,4-5,8H2,1-3H3,(H2,14,19)
InChIKeyKVEIQKBRFAOGKS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.41
Rot. Bonds6

About ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate

ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate (PubChem CID 114767466) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate
PubChem CID114767466
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)c1cc(C(N)=S)cc(C)n1
InChIInChI=1S/C13H19N3O2S/c1-4-16(8-12(17)18-5-2)11-7-10(13(14)19)6-9(3)15-11/h6-7H,4-5,8H2,1-3H3,(H2,14,19)
InChIKeyKVEIQKBRFAOGKS-UHFFFAOYSA-N
XLogP1.41
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclobutylmethyl(ethyl)amino]-6-methylpyridine-4-carbothioamide
CID 107398831
ethyl 2-[(6-carbamothioyl-2-pyridinyl)-ethylamino]acetate
CID 64588452
2-[2-hydroxyethyl(propyl)amino]-6-methylpyridine-4-carbothioamide
CID 114767331
2-methyl-6-[methyl(propyl)amino]pyridine-4-carbothioamide
CID 114767217
ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
CID 62925746
2-(N-ethyl-3-methylanilino)-6-methylpyridine-4-carbothioamide
CID 114767300
ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
CID 81276651
ethyl 2-[(4-carbamothioyl-6-methylpyrimidin-2-yl)-methylamino]acetate
CID 107546994
ethyl 2-[(4-cyano-6-methylpyrimidin-2-yl)-ethylamino]acetate
CID 107544090
ethyl 6-[(2-ethoxy-2-oxoethyl)-ethylamino]pyridine-3-carboxylate
CID 62007392
ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007460
2-(N-ethyl-4-fluoroanilino)-6-methylpyridine-4-carbothioamide
CID 114767566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate?
The IUPAC name of ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate (CID 114767466) is ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate is CCOC(=O)CN(CC)c1cc(C(N)=S)cc(C)n1.
What is the InChIKey of ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate?
The InChIKey is KVEIQKBRFAOGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-16(8-12(17)18-5-2)11-7-10(13(14)19)6-9(3)15-11/h6-7H,4-5,8H2,1-3H3,(H2,14,19).
What are the key properties of ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate?
ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate has a molecular weight of 281.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate is sourced from PubChem (CID 114767466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).