2-butan-2-yl-1H-pyrimidine-6-thione

C8H12N2S — CID 106476513

IUPAC2-butan-2-yl-1H-pyrimidine-6-thione
SMILESCCC(C)c1nccc(=S)[nH]1
InChIInChI=1S/C8H12N2S/c1-3-6(2)8-9-5-4-7(11)10-8/h4-6H,3H2,1-2H3,(H,9,10,11)
InChIKeyGIRZAYKZQMALFI-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.65
Rot. Bonds2

About 2-butan-2-yl-1H-pyrimidine-6-thione

2-butan-2-yl-1H-pyrimidine-6-thione (PubChem CID 106476513) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-butan-2-yl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-butan-2-yl-1H-pyrimidine-6-thione
PubChem CID106476513
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name2-butan-2-yl-1H-pyrimidine-6-thione
SMILESCCC(C)c1nccc(=S)[nH]1
InChIInChI=1S/C8H12N2S/c1-3-6(2)8-9-5-4-7(11)10-8/h4-6H,3H2,1-2H3,(H,9,10,11)
InChIKeyGIRZAYKZQMALFI-UHFFFAOYSA-N
XLogP2.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butan-2-yl-1H-pyrimidine-6-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

2-(1-methoxypropyl)-1H-pyrimidine-6-thione
CID 106476491
2-[(2R)-butan-2-yl]-1H-imidazole
CID 89008830
2-butan-2-yl-1H-imidazole;ethane
CID 156722843
2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476434
6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione
CID 82085583
methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate
CID 54051746
2-(dimethylamino)-1H-pyrimidine-6-thione
CID 64829651
2-(3-methylphenyl)-1H-pyrimidine-6-thione
CID 106476500
2-(2-propan-2-yloxypropan-2-yl)-1H-pyrimidine-6-thione
CID 130991755
2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione
CID 106794204
2-(2H-triazol-4-yl)-1H-pyrimidine-6-thione
CID 106476346
2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione
CID 4600808

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1H-pyrimidine-6-thione?
The IUPAC name of 2-butan-2-yl-1H-pyrimidine-6-thione (CID 106476513) is 2-butan-2-yl-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-butan-2-yl-1H-pyrimidine-6-thione?
The canonical SMILES for 2-butan-2-yl-1H-pyrimidine-6-thione is CCC(C)c1nccc(=S)[nH]1.
What is the InChIKey of 2-butan-2-yl-1H-pyrimidine-6-thione?
The InChIKey is GIRZAYKZQMALFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-3-6(2)8-9-5-4-7(11)10-8/h4-6H,3H2,1-2H3,(H,9,10,11).
What are the key properties of 2-butan-2-yl-1H-pyrimidine-6-thione?
2-butan-2-yl-1H-pyrimidine-6-thione has a molecular weight of 168.26 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).