6-ethynyl-2-methyl-1H-pyrimidine-4-thione

C7H6N2S — CID 130667240

IUPAC6-ethynyl-2-methyl-1H-pyrimidine-4-thione
SMILESC#Cc1cc(=S)nc(C)[nH]1
InChIInChI=1S/C7H6N2S/c1-3-6-4-7(10)9-5(2)8-6/h1,4H,2H3,(H,8,9,10)
InChIKeyPSXCKMVLOLPYGF-UHFFFAOYSA-N
MW150.21 g/mol
LogP1.43
Rot. Bonds

About 6-ethynyl-2-methyl-1H-pyrimidine-4-thione

6-ethynyl-2-methyl-1H-pyrimidine-4-thione (PubChem CID 130667240) has the molecular formula C7H6N2S and a molecular weight of 150.21 g/mol. Its IUPAC name is 6-ethynyl-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethynyl-2-methyl-1H-pyrimidine-4-thione
PubChem CID130667240
Molecular FormulaC7H6N2S
Molecular Weight150.21 g/mol
Exact Mass150.03
IUPAC Name6-ethynyl-2-methyl-1H-pyrimidine-4-thione
SMILESC#Cc1cc(=S)nc(C)[nH]1
InChIInChI=1S/C7H6N2S/c1-3-6-4-7(10)9-5(2)8-6/h1,4H,2H3,(H,8,9,10)
InChIKeyPSXCKMVLOLPYGF-UHFFFAOYSA-N
XLogP1.43
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethylpyrimidine-4-thiol
CID 4410552
2-methyl-6-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 19820614
2,6-Dimethyl-1,5-dihydropyrimidin-5-ide-4-thione;yttrium
CID 58291733
2-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 17606387
6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione
CID 130677357

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethynyl-2-methyl-1H-pyrimidine-4-thione (CID 130667240) is 6-ethynyl-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethynyl-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethynyl-2-methyl-1H-pyrimidine-4-thione is C#Cc1cc(=S)nc(C)[nH]1.
What is the InChIKey of 6-ethynyl-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is PSXCKMVLOLPYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S/c1-3-6-4-7(10)9-5(2)8-6/h1,4H,2H3,(H,8,9,10).
What are the key properties of 6-ethynyl-2-methyl-1H-pyrimidine-4-thione?
6-ethynyl-2-methyl-1H-pyrimidine-4-thione has a molecular weight of 150.21 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 130667240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).