ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride

C8H12ClN3S — CID 45260365

IUPACethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride
SMILESCCS/C(N)=N\c1cccnc1.Cl
InChIInChI=1S/C8H11N3S.ClH/c1-2-12-8(9)11-7-4-3-5-10-6-7;/h3-6H,2H2,1H3,(H2,9,11);1H
InChIKeyYBHYDWNMNVBKJB-UHFFFAOYSA-N
MW217.73 g/mol
LogP2.20
Rot. Bonds2

About ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride

ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride (PubChem CID 45260365) has the molecular formula C8H12ClN3S and a molecular weight of 217.73 g/mol. Its IUPAC name is ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Nameethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride
PubChem CID45260365
Molecular FormulaC8H12ClN3S
Molecular Weight217.73 g/mol
Exact Mass217.04
IUPAC Nameethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride
SMILESCCS/C(N)=N\c1cccnc1.Cl
InChIInChI=1S/C8H11N3S.ClH/c1-2-12-8(9)11-7-4-3-5-10-6-7;/h3-6H,2H2,1H3,(H2,9,11);1H
InChIKeyYBHYDWNMNVBKJB-UHFFFAOYSA-N
XLogP2.20
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.73
LogP ≤ 52.20
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'}

Analyze ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-1-(2-methylbutan-2-yl)-2-pyridin-3-ylguanidine
CID 22027391
pyridin-3-yl N'-methylcarbamimidothioate;dihydrochloride
CID 158425957
1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine
CID 3039835
1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine
CID 21151441
1-cyano-1-[6-[cyano-(N'-pyridin-3-ylcarbamimidoyl)amino]hexyl]-2-pyridin-3-ylguanidine
CID 54410768
methyl 5-ethoxy-N-pyridin-3-ylpyridine-2-carboximidothioate
CID 146277081
(E)-4,4,4-trifluoro-3-pyridin-3-yliminobut-1-ene-1,2-diamine
CID 169213347
2-pyridin-3-ylethyl N'-aminocarbamimidothioate
CID 77061113
N-pyridin-3-ylbutan-1-imine
CID 18352171
N'-pyridin-3-ylmethanimidamide
CID 55290401
[methyl-(pyridin-3-yldiazenyl)amino]methanol
CID 13099386
N'-(pyridin-3-ylmethyl)propanimidamide
CID 63178456

Frequently Asked Questions

What is the IUPAC name of ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride?
The IUPAC name of ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride (CID 45260365) is ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride.
What is the SMILES notation for ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride?
The canonical SMILES for ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride is CCS/C(N)=N\c1cccnc1.Cl.
What is the InChIKey of ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride?
The InChIKey is YBHYDWNMNVBKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S.ClH/c1-2-12-8(9)11-7-4-3-5-10-6-7;/h3-6H,2H2,1H3,(H2,9,11);1H.
What are the key properties of ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride?
ethyl N'-pyridin-3-ylcarbamimidothioate;hydrochloride has a molecular weight of 217.73 g/mol, XLogP of 2.20, 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;hydrochloride is sourced from PubChem (CID 45260365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).