(4,6-dimethylpyrimidin-2-yl) thiocyanate

C7H7N3S — CID 3043121

IUPAC(4,6-dimethylpyrimidin-2-yl) thiocyanate
SMILESCc1cc(C)nc(SC#N)n1
InChIInChI=1S/C7H7N3S/c1-5-3-6(2)10-7(9-5)11-4-8/h3H,1-2H3
InChIKeyLZLCVTIHZNVKMI-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.67
Rot. Bonds1

About (4,6-dimethylpyrimidin-2-yl) thiocyanate

(4,6-dimethylpyrimidin-2-yl) thiocyanate (PubChem CID 3043121) has the molecular formula C7H7N3S and a molecular weight of 165.22 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-2-yl) thiocyanate.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-2-yl) thiocyanate
PubChem CID3043121
Molecular FormulaC7H7N3S
Molecular Weight165.22 g/mol
Exact Mass165.04
IUPAC Name(4,6-dimethylpyrimidin-2-yl) thiocyanate
SMILESCc1cc(C)nc(SC#N)n1
InChIInChI=1S/C7H7N3S/c1-5-3-6(2)10-7(9-5)11-4-8/h3H,1-2H3
InChIKeyLZLCVTIHZNVKMI-UHFFFAOYSA-N
XLogP1.67
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,6-dimethylpyrimidin-2-yl) thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-4,6-dimethyl pyrimidine
CID 13021
2-Chloro-4,6-dimethylpyrimidine
CID 20550
4-Methyl-6-(trifluoromethyl)-2-pyrimidinamine
CID 600769
4,6-Dimethylpyrimidine
CID 15257
2-[(4,6-Dimethylpyrimidin-2-yl)disulfanyl]-4,6-dimethylpyrimidine
CID 736679
4,6-Dimethylpyrimidin-2-ylthiourea
CID 747500
4,6-Dimethyl-2-(methylsulfanyl)pyrimidine
CID 12343174
(4,5-Dihydro-thiazol-2-yl)-(4,6-dimethyl-pyrimidin-2-yl)-amine
CID 899477
2-({[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]methyl}sulfanyl)-4,6-dimethylpyrimidine
CID 802777
1-Cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea
CID 847357
N,4,6-Trimethyl-2-pyrimidinamine
CID 12223747
2-Chloro-4-ethyl-6-methylpyrimidine
CID 593377

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-2-yl) thiocyanate?
The IUPAC name of (4,6-dimethylpyrimidin-2-yl) thiocyanate (CID 3043121) is (4,6-dimethylpyrimidin-2-yl) thiocyanate.
What is the SMILES notation for (4,6-dimethylpyrimidin-2-yl) thiocyanate?
The canonical SMILES for (4,6-dimethylpyrimidin-2-yl) thiocyanate is Cc1cc(C)nc(SC#N)n1.
What is the InChIKey of (4,6-dimethylpyrimidin-2-yl) thiocyanate?
The InChIKey is LZLCVTIHZNVKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S/c1-5-3-6(2)10-7(9-5)11-4-8/h3H,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-2-yl) thiocyanate?
(4,6-dimethylpyrimidin-2-yl) thiocyanate has a molecular weight of 165.22 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-2-yl) thiocyanate is sourced from PubChem (CID 3043121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).