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

C10H13N3O2S — CID 62925037

IUPACethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1ccnc(C(N)=S)c1
InChIInChI=1S/C10H13N3O2S/c1-2-15-9(14)6-13-7-3-4-12-8(5-7)10(11)16/h3-5H,2,6H2,1H3,(H2,11,16)(H,12,13)
InChIKeyHFXMJADYHFSHQB-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.69
Rot. Bonds5

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

ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate (PubChem CID 62925037) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate
PubChem CID62925037
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Nameethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1ccnc(C(N)=S)c1
InChIInChI=1S/C10H13N3O2S/c1-2-15-9(14)6-13-7-3-4-12-8(5-7)10(11)16/h3-5H,2,6H2,1H3,(H2,11,16)(H,12,13)
InChIKeyHFXMJADYHFSHQB-UHFFFAOYSA-N
XLogP0.69
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
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-[(2-carbamothioyl-4-pyridinyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate (CID 62925037) is ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate is CCOC(=O)CNc1ccnc(C(N)=S)c1.
What is the InChIKey of ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate?
The InChIKey is HFXMJADYHFSHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-2-15-9(14)6-13-7-3-4-12-8(5-7)10(11)16/h3-5H,2,6H2,1H3,(H2,11,16)(H,12,13).
What are the key properties of ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate?
ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate has a molecular weight of 239.30 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate is sourced from PubChem (CID 62925037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).