(2-amino-6-methyl-3-pyridinyl) thiocyanate

C7H7N3S — CID 2802284

IUPAC(2-amino-6-methyl-3-pyridinyl) thiocyanate
SMILESCc1ccc(SC#N)c(N)n1
InChIInChI=1S/C7H7N3S/c1-5-2-3-6(11-4-8)7(9)10-5/h2-3H,1H3,(H2,9,10)
InChIKeyUJGHSGQJOUHCLQ-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.55
Rot. Bonds1

About (2-amino-6-methyl-3-pyridinyl) thiocyanate

(2-amino-6-methyl-3-pyridinyl) thiocyanate (PubChem CID 2802284) has the molecular formula C7H7N3S and a molecular weight of 165.22 g/mol. Its IUPAC name is (2-amino-6-methyl-3-pyridinyl) thiocyanate.

Molecular Properties

Compound Name(2-amino-6-methyl-3-pyridinyl) thiocyanate
PubChem CID2802284
Molecular FormulaC7H7N3S
Molecular Weight165.22 g/mol
Exact Mass165.04
IUPAC Name(2-amino-6-methyl-3-pyridinyl) thiocyanate
SMILESCc1ccc(SC#N)c(N)n1
InChIInChI=1S/C7H7N3S/c1-5-2-3-6(11-4-8)7(9)10-5/h2-3H,1H3,(H2,9,10)
InChIKeyUJGHSGQJOUHCLQ-UHFFFAOYSA-N
XLogP1.55
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methyl-3-pyridinyl) thiocyanate?
The IUPAC name of (2-amino-6-methyl-3-pyridinyl) thiocyanate (CID 2802284) is (2-amino-6-methyl-3-pyridinyl) thiocyanate.
What is the SMILES notation for (2-amino-6-methyl-3-pyridinyl) thiocyanate?
The canonical SMILES for (2-amino-6-methyl-3-pyridinyl) thiocyanate is Cc1ccc(SC#N)c(N)n1.
What is the InChIKey of (2-amino-6-methyl-3-pyridinyl) thiocyanate?
The InChIKey is UJGHSGQJOUHCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S/c1-5-2-3-6(11-4-8)7(9)10-5/h2-3H,1H3,(H2,9,10).
What are the key properties of (2-amino-6-methyl-3-pyridinyl) thiocyanate?
(2-amino-6-methyl-3-pyridinyl) thiocyanate has a molecular weight of 165.22 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methyl-3-pyridinyl) thiocyanate is sourced from PubChem (CID 2802284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).