(3-methyl-2-pyridinyl) carbamimidothioate

C7H9N3S — CID 155230564

IUPAC(3-methyl-2-pyridinyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1ncccc1C
InChIInChI=1S/C7H9N3S/c1-5-3-2-4-10-6(5)11-7(8)9/h2-4H,1H3,(H3,8,9)
InChIKeyOQCPPNPFXAKXCV-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.38
Rot. Bonds1

About (3-methyl-2-pyridinyl) carbamimidothioate

(3-methyl-2-pyridinyl) carbamimidothioate (PubChem CID 155230564) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is (3-methyl-2-pyridinyl) carbamimidothioate.

Molecular Properties

Compound Name(3-methyl-2-pyridinyl) carbamimidothioate
PubChem CID155230564
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name(3-methyl-2-pyridinyl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1ncccc1C
InChIInChI=1S/C7H9N3S/c1-5-3-2-4-10-6(5)11-7(8)9/h2-4H,1H3,(H3,8,9)
InChIKeyOQCPPNPFXAKXCV-UHFFFAOYSA-N
XLogP1.38
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.38
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 (3-methyl-2-pyridinyl) carbamimidothioate?
The IUPAC name of (3-methyl-2-pyridinyl) carbamimidothioate (CID 155230564) is (3-methyl-2-pyridinyl) carbamimidothioate.
What is the SMILES notation for (3-methyl-2-pyridinyl) carbamimidothioate?
The canonical SMILES for (3-methyl-2-pyridinyl) carbamimidothioate is [H]/N=C(\N)Sc1ncccc1C.
What is the InChIKey of (3-methyl-2-pyridinyl) carbamimidothioate?
The InChIKey is OQCPPNPFXAKXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-5-3-2-4-10-6(5)11-7(8)9/h2-4H,1H3,(H3,8,9).
What are the key properties of (3-methyl-2-pyridinyl) carbamimidothioate?
(3-methyl-2-pyridinyl) carbamimidothioate has a molecular weight of 167.24 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-pyridinyl) carbamimidothioate is sourced from PubChem (CID 155230564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).