ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate

C9H11N3O2S — CID 21464404

IUPACethyl N-carbamothioyl-N-pyridin-2-ylcarbamate
SMILESCCOC(=O)N(C(N)=S)c1ccccn1
InChIInChI=1S/C9H11N3O2S/c1-2-14-9(13)12(8(10)15)7-5-3-4-6-11-7/h3-6H,2H2,1H3,(H2,10,15)
InChIKeyAQJUXVGIQNOQCK-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.29
Rot. Bonds2

About ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate

ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate (PubChem CID 21464404) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate.

Molecular Properties

Compound Nameethyl N-carbamothioyl-N-pyridin-2-ylcarbamate
PubChem CID21464404
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Nameethyl N-carbamothioyl-N-pyridin-2-ylcarbamate
SMILESCCOC(=O)N(C(N)=S)c1ccccn1
InChIInChI=1S/C9H11N3O2S/c1-2-14-9(13)12(8(10)15)7-5-3-4-6-11-7/h3-6H,2H2,1H3,(H2,10,15)
InChIKeyAQJUXVGIQNOQCK-UHFFFAOYSA-N
XLogP1.29
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-carbamothioyl-N-(3-methyl-2-pyridinyl)carbamate
CID 174656539
ethyl N-phenyl-N-pyridin-2-ylcarbamate
CID 2783435
ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate
CID 87636345
ethyl 4-[methyl(pyridin-2-yl)amino]cyclohexane-1-carboxylate
CID 115149187
ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate
CID 135020038
ethyl N-cyclopropyl-N-(pyridin-2-ylmethyl)carbamate
CID 60665020
ethyl N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyridin-2-ylcarbamate
CID 21496451
ethyl pyridine-2-carboxylate
CID 17307
[acetyloxymethyl(pyridin-2-yl)amino]methyl acetate
CID 143195366
ethyl 3-[benzoyl(pyridin-2-yl)amino]propanoate
CID 141002175
N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-pyridin-2-yloxamide
CID 43316407
N-(3-ethoxybut-3-enyl)-N-methylpyridin-2-amine
CID 144750049

Frequently Asked Questions

What is the IUPAC name of ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate?
The IUPAC name of ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate (CID 21464404) is ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate.
What is the SMILES notation for ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate?
The canonical SMILES for ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate is CCOC(=O)N(C(N)=S)c1ccccn1.
What is the InChIKey of ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate?
The InChIKey is AQJUXVGIQNOQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-2-14-9(13)12(8(10)15)7-5-3-4-6-11-7/h3-6H,2H2,1H3,(H2,10,15).
What are the key properties of ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate?
ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate has a molecular weight of 225.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate is sourced from PubChem (CID 21464404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).