(4-cyano-2-pyridinyl) carbamimidothioate

C7H6N4S — CID 130899404

IUPAC(4-cyano-2-pyridinyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1cc(C#N)ccn1
InChIInChI=1S/C7H6N4S/c8-4-5-1-2-11-6(3-5)12-7(9)10/h1-3H,(H3,9,10)
InChIKeyIUTILGXWQVESDL-UHFFFAOYSA-N
MW178.22 g/mol
LogP0.94
Rot. Bonds1

About (4-cyano-2-pyridinyl) carbamimidothioate

(4-cyano-2-pyridinyl) carbamimidothioate (PubChem CID 130899404) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is (4-cyano-2-pyridinyl) carbamimidothioate.

Molecular Properties

Compound Name(4-cyano-2-pyridinyl) carbamimidothioate
PubChem CID130899404
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Name(4-cyano-2-pyridinyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1cc(C#N)ccn1
InChIInChI=1S/C7H6N4S/c8-4-5-1-2-11-6(3-5)12-7(9)10/h1-3H,(H3,9,10)
InChIKeyIUTILGXWQVESDL-UHFFFAOYSA-N
XLogP0.94
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4-cyano-2-pyridinyl) carbamimidothioate?
The IUPAC name of (4-cyano-2-pyridinyl) carbamimidothioate (CID 130899404) is (4-cyano-2-pyridinyl) carbamimidothioate.
What is the SMILES notation for (4-cyano-2-pyridinyl) carbamimidothioate?
The canonical SMILES for (4-cyano-2-pyridinyl) carbamimidothioate is [H]/N=C(\N)Sc1cc(C#N)ccn1.
What is the InChIKey of (4-cyano-2-pyridinyl) carbamimidothioate?
The InChIKey is IUTILGXWQVESDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c8-4-5-1-2-11-6(3-5)12-7(9)10/h1-3H,(H3,9,10).
What are the key properties of (4-cyano-2-pyridinyl) carbamimidothioate?
(4-cyano-2-pyridinyl) carbamimidothioate has a molecular weight of 178.22 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-pyridinyl) carbamimidothioate is sourced from PubChem (CID 130899404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).