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

C10H12N2S — CID 130743663

IUPAC2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione
SMILESC#Cc1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C10H12N2S/c1-5-7-6-8(13)12-9(11-7)10(2,3)4/h1,6H,2-4H3,(H,11,12,13)
InChIKeyKAGCXULWWUQLJX-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.42
Rot. Bonds

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

2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione (PubChem CID 130743663) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione
PubChem CID130743663
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione
SMILESC#Cc1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C10H12N2S/c1-5-7-6-8(13)12-9(11-7)10(2,3)4/h1,6H,2-4H3,(H,11,12,13)
InChIKeyKAGCXULWWUQLJX-UHFFFAOYSA-N
XLogP2.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.42
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-Isopropyl-6-methylpyrimidine-4-thiol
CID 7131471
2,6-ditert-butyl-1H-pyrimidine-4-thione
CID 106475807
2-tert-butyl-6-methyl-1H-pyrimidine-4-thione
CID 121602227
6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 130658473
2-tert-butyl-6-ethynyl-5-methyl-1H-pyrimidine-4-thione
CID 130731575
2-cyclopropyl-6-ethynyl-1H-pyrimidine-4-thione
CID 130884578

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione (CID 130743663) is 2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione is C#Cc1cc(=S)nc(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione?
The InChIKey is KAGCXULWWUQLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-5-7-6-8(13)12-9(11-7)10(2,3)4/h1,6H,2-4H3,(H,11,12,13).
What are the key properties of 2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione?
2-tert-butyl-6-ethynyl-1H-pyrimidine-4-thione has a molecular weight of 192.29 g/mol, XLogP of 2.42, 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-1H-pyrimidine-4-thione is sourced from PubChem (CID 130743663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).