ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate

C11H15N3O2S — CID 114288353

IUPACethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1cnccc1C(N)=S
InChIInChI=1S/C11H15N3O2S/c1-3-16-10(15)7-14(2)9-6-13-5-4-8(9)11(12)17/h4-6H,3,7H2,1-2H3,(H2,12,17)
InChIKeyOMCHLGZOORSGQT-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.72
Rot. Bonds5

About ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate

ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate (PubChem CID 114288353) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate
PubChem CID114288353
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Nameethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1cnccc1C(N)=S
InChIInChI=1S/C11H15N3O2S/c1-3-16-10(15)7-14(2)9-6-13-5-4-8(9)11(12)17/h4-6H,3,7H2,1-2H3,(H2,12,17)
InChIKeyOMCHLGZOORSGQT-UHFFFAOYSA-N
XLogP0.72
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate (CID 114288353) is ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate is CCOC(=O)CN(C)c1cnccc1C(N)=S.
What is the InChIKey of ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate?
The InChIKey is OMCHLGZOORSGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-3-16-10(15)7-14(2)9-6-13-5-4-8(9)11(12)17/h4-6H,3,7H2,1-2H3,(H2,12,17).
What are the key properties of ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate?
ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate has a molecular weight of 253.33 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate is sourced from PubChem (CID 114288353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).