ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate

C13H19N3O2S — CID 55007460

IUPACethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(c1cc(C(N)=S)ccn1)C(C)C
InChIInChI=1S/C13H19N3O2S/c1-4-18-12(17)8-16(9(2)3)11-7-10(13(14)19)5-6-15-11/h5-7,9H,4,8H2,1-3H3,(H2,14,19)
InChIKeyRHJLZKOIHCULDG-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.49
Rot. Bonds6

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

ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate (PubChem CID 55007460) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
PubChem CID55007460
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(c1cc(C(N)=S)ccn1)C(C)C
InChIInChI=1S/C13H19N3O2S/c1-4-18-12(17)8-16(9(2)3)11-7-10(13(14)19)5-6-15-11/h5-7,9H,4,8H2,1-3H3,(H2,14,19)
InChIKeyRHJLZKOIHCULDG-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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

methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007044
ethyl 2-[(3-carbamothioylpyrazin-2-yl)-propan-2-ylamino]acetate
CID 62683273
ethyl 2-[propan-2-yl(pyridazin-3-yl)amino]acetate
CID 114998997
methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62956262
2-[(4-carbamothioyl-2-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 55003708
2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61452633
2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide
CID 43572453
ethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)-ethylamino]acetate
CID 114767466
ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate
CID 104779166
ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
CID 62925746
ethyl 2-[(5-fluoropyrimidin-2-yl)-propan-2-ylamino]acetate
CID 104606558
2-[ethyl(2-hydroxyethyl)amino]pyridine-4-carbothioamide
CID 60981724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate (CID 55007460) is ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate is CCOC(=O)CN(c1cc(C(N)=S)ccn1)C(C)C.
What is the InChIKey of ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate?
The InChIKey is RHJLZKOIHCULDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-18-12(17)8-16(9(2)3)11-7-10(13(14)19)5-6-15-11/h5-7,9H,4,8H2,1-3H3,(H2,14,19).
What are the key properties of ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate?
ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate has a molecular weight of 281.38 g/mol, XLogP of 1.49, 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-2-pyridinyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 55007460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).