pyridin-2-ylmethyl carbamimidothioate

C7H9N3S — CID 6340042

IUPACpyridin-2-ylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccn1
InChIInChI=1S/C7H9N3S/c8-7(9)11-5-6-3-1-2-4-10-6/h1-4H,5H2,(H3,8,9)
InChIKeyXXCFJIHBZYKRJW-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.21
Rot. Bonds2

About pyridin-2-ylmethyl carbamimidothioate

pyridin-2-ylmethyl carbamimidothioate (PubChem CID 6340042) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is pyridin-2-ylmethyl carbamimidothioate.

Molecular Properties

Compound Namepyridin-2-ylmethyl carbamimidothioate
PubChem CID6340042
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Namepyridin-2-ylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccccn1
InChIInChI=1S/C7H9N3S/c8-7(9)11-5-6-3-1-2-4-10-6/h1-4H,5H2,(H3,8,9)
InChIKeyXXCFJIHBZYKRJW-UHFFFAOYSA-N
XLogP1.21
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.21
H-Bond Donors ≤ 52
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 pyridin-2-ylmethyl carbamimidothioate?
The IUPAC name of pyridin-2-ylmethyl carbamimidothioate (CID 6340042) is pyridin-2-ylmethyl carbamimidothioate.
What is the SMILES notation for pyridin-2-ylmethyl carbamimidothioate?
The canonical SMILES for pyridin-2-ylmethyl carbamimidothioate is [H]/N=C(\N)SCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl carbamimidothioate?
The InChIKey is XXCFJIHBZYKRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c8-7(9)11-5-6-3-1-2-4-10-6/h1-4H,5H2,(H3,8,9).
What are the key properties of pyridin-2-ylmethyl carbamimidothioate?
pyridin-2-ylmethyl carbamimidothioate has a molecular weight of 167.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl carbamimidothioate is sourced from PubChem (CID 6340042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).