ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate

C11H16N4O2S — CID 87327145

IUPACethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)NCc1ccc(N)nc1
InChIInChI=1S/C11H16N4O2S/c1-2-17-10(16)7-15-11(18)14-6-8-3-4-9(12)13-5-8/h3-5H,2,6-7H2,1H3,(H2,12,13)(H2,14,15,18)
InChIKeyWBINLPBLNMGHFX-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.19
Rot. Bonds5

About ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate

ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate (PubChem CID 87327145) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate
PubChem CID87327145
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Nameethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)NCc1ccc(N)nc1
InChIInChI=1S/C11H16N4O2S/c1-2-17-10(16)7-15-11(18)14-6-8-3-4-9(12)13-5-8/h3-5H,2,6-7H2,1H3,(H2,12,13)(H2,14,15,18)
InChIKeyWBINLPBLNMGHFX-UHFFFAOYSA-N
XLogP0.19
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.19
H-Bond Donors ≤ 53
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-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate?
The IUPAC name of ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate (CID 87327145) is ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate.
What is the SMILES notation for ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate?
The canonical SMILES for ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate is CCOC(=O)CNC(=S)NCc1ccc(N)nc1.
What is the InChIKey of ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate?
The InChIKey is WBINLPBLNMGHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-2-17-10(16)7-15-11(18)14-6-8-3-4-9(12)13-5-8/h3-5H,2,6-7H2,1H3,(H2,12,13)(H2,14,15,18).
What are the key properties of ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate?
ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate has a molecular weight of 268.34 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate is sourced from PubChem (CID 87327145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).