ethyl N'-pyridin-3-ylcarbamimidothioate

C8H11N3S — CID 10631254

IUPACethyl N'-pyridin-3-ylcarbamimidothioate
SMILESCCS/C(N)=N\c1cccnc1
InChIInChI=1S/C8H11N3S/c1-2-12-8(9)11-7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H2,9,11)
InChIKeySCOVSJJZHMKKNB-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.78
Rot. Bonds2

About ethyl N'-pyridin-3-ylcarbamimidothioate

ethyl N'-pyridin-3-ylcarbamimidothioate (PubChem CID 10631254) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is ethyl N'-pyridin-3-ylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N'-pyridin-3-ylcarbamimidothioate
PubChem CID10631254
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Nameethyl N'-pyridin-3-ylcarbamimidothioate
SMILESCCS/C(N)=N\c1cccnc1
InChIInChI=1S/C8H11N3S/c1-2-12-8(9)11-7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H2,9,11)
InChIKeySCOVSJJZHMKKNB-UHFFFAOYSA-N
XLogP1.78
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N'-pyridin-3-ylcarbamimidothioate?
The IUPAC name of ethyl N'-pyridin-3-ylcarbamimidothioate (CID 10631254) is ethyl N'-pyridin-3-ylcarbamimidothioate.
What is the SMILES notation for ethyl N'-pyridin-3-ylcarbamimidothioate?
The canonical SMILES for ethyl N'-pyridin-3-ylcarbamimidothioate is CCS/C(N)=N\c1cccnc1.
What is the InChIKey of ethyl N'-pyridin-3-ylcarbamimidothioate?
The InChIKey is SCOVSJJZHMKKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-2-12-8(9)11-7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H2,9,11).
What are the key properties of ethyl N'-pyridin-3-ylcarbamimidothioate?
ethyl N'-pyridin-3-ylcarbamimidothioate has a molecular weight of 181.26 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-pyridin-3-ylcarbamimidothioate is sourced from PubChem (CID 10631254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).