pyridin-2-ylmethyl methanimidothioate

C7H8N2S — CID 141244966

IUPACpyridin-2-ylmethyl methanimidothioate
SMILES[H]/N=C/SCc1ccccn1
InChIInChI=1S/C7H8N2S/c8-6-10-5-7-3-1-2-4-9-7/h1-4,6,8H,5H2/b8-6+
InChIKeyYBOJOMIIGQGEEK-SOFGYWHQSA-N
MW152.22 g/mol
LogP1.92
Rot. Bonds3

About pyridin-2-ylmethyl methanimidothioate

pyridin-2-ylmethyl methanimidothioate (PubChem CID 141244966) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is pyridin-2-ylmethyl methanimidothioate.

Molecular Properties

Compound Namepyridin-2-ylmethyl methanimidothioate
PubChem CID141244966
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Namepyridin-2-ylmethyl methanimidothioate
SMILES[H]/N=C/SCc1ccccn1
InChIInChI=1S/C7H8N2S/c8-6-10-5-7-3-1-2-4-9-7/h1-4,6,8H,5H2/b8-6+
InChIKeyYBOJOMIIGQGEEK-SOFGYWHQSA-N
XLogP1.92
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.92
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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Related Compounds

2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
2-[[4-(pyridin-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]pyridine
CID 86021150
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
4-pyridin-2-ylbutan-1-imine
CID 91482132
2-prop-2-enylpyridine
CID 3015241
2-(pyridin-4-ylsulfanylmethyl)pyridine;dihydrochloride
CID 13058753
2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride
CID 12760224
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
2-[(4-chlorophenyl)methylsulfanylmethyl]pyridine
CID 78836425
3-(pyridin-2-ylmethylsulfanyl)pyrazin-2-amine
CID 106679150
6-(pyridin-2-ylmethylsulfanyl)pyridazin-3-amine
CID 15032613
2-(2-methylsulfanylethylsulfanylmethyl)pyridine
CID 175223046

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl methanimidothioate?
The IUPAC name of pyridin-2-ylmethyl methanimidothioate (CID 141244966) is pyridin-2-ylmethyl methanimidothioate.
What is the SMILES notation for pyridin-2-ylmethyl methanimidothioate?
The canonical SMILES for pyridin-2-ylmethyl methanimidothioate is [H]/N=C/SCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl methanimidothioate?
The InChIKey is YBOJOMIIGQGEEK-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H8N2S/c8-6-10-5-7-3-1-2-4-9-7/h1-4,6,8H,5H2/b8-6+.
What are the key properties of pyridin-2-ylmethyl methanimidothioate?
pyridin-2-ylmethyl methanimidothioate has a molecular weight of 152.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl methanimidothioate is sourced from PubChem (CID 141244966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).