6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione

C8H8N2S — CID 130677357

IUPAC6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione
SMILESC#Cc1[nH]c(C)nc(=S)c1C
InChIInChI=1S/C8H8N2S/c1-4-7-5(2)8(11)10-6(3)9-7/h1H,2-3H3,(H,9,10,11)
InChIKeyDMVULKJMEMVPSN-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.74
Rot. Bonds

About 6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione

6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione (PubChem CID 130677357) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione
PubChem CID130677357
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione
SMILESC#Cc1[nH]c(C)nc(=S)c1C
InChIInChI=1S/C8H8N2S/c1-4-7-5(2)8(11)10-6(3)9-7/h1H,2-3H3,(H,9,10,11)
InChIKeyDMVULKJMEMVPSN-UHFFFAOYSA-N
XLogP1.74
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione (CID 130677357) is 6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione is C#Cc1[nH]c(C)nc(=S)c1C.
What is the InChIKey of 6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is DMVULKJMEMVPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-4-7-5(2)8(11)10-6(3)9-7/h1H,2-3H3,(H,9,10,11).
What are the key properties of 6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione?
6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 164.23 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 130677357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).