2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione

C11H14N2S — CID 130731575

IUPAC2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione
SMILESC#Cc1[nH]c(C(C)(C)C)nc(=S)c1C
InChIInChI=1S/C11H14N2S/c1-6-8-7(2)9(14)13-10(12-8)11(3,4)5/h1H,2-5H3,(H,12,13,14)
InChIKeyMWRASHUATUWGDL-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.73
Rot. Bonds

About 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione

2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 130731575) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID130731575
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione
SMILESC#Cc1[nH]c(C(C)(C)C)nc(=S)c1C
InChIInChI=1S/C11H14N2S/c1-6-8-7(2)9(14)13-10(12-8)11(3,4)5/h1H,2-5H3,(H,12,13,14)
InChIKeyMWRASHUATUWGDL-UHFFFAOYSA-N
XLogP2.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.73
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'}

Analyze 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione 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

5,6-dimethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077026
2-ethyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 94077048
2-tert-butyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476580
5,6-dimethyl-2-propyl-1H-pyrimidine-4-thione
CID 121602245
6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 130658473
6-ethynyl-2,5-dimethyl-1H-pyrimidine-4-thione
CID 130677357
2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione
CID 130743663

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione (CID 130731575) is 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione is C#Cc1[nH]c(C(C)(C)C)nc(=S)c1C.
What is the InChIKey of 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is MWRASHUATUWGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-6-8-7(2)9(14)13-10(12-8)11(3,4)5/h1H,2-5H3,(H,12,13,14).
What are the key properties of 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione?
2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 206.31 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 130731575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).