2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C12H20N2S — CID 106475500

IUPAC2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CC(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2S/c1-8(2)9-6-11(15)14-10(13-9)7-12(3,4)5/h6,8H,7H2,1-5H3,(H,13,14,15)
InChIKeyYTHHKHKHHJOUKX-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.85
Rot. Bonds2

About 2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475500) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475500
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CC(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2S/c1-8(2)9-6-11(15)14-10(13-9)7-12(3,4)5/h6,8H,7H2,1-5H3,(H,13,14,15)
InChIKeyYTHHKHKHHJOUKX-UHFFFAOYSA-N
XLogP3.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475500) is 2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(CC(C)(C)C)[nH]1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is YTHHKHKHHJOUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-8(2)9-6-11(15)14-10(13-9)7-12(3,4)5/h6,8H,7H2,1-5H3,(H,13,14,15).
What are the key properties of 2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 224.37 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).