6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione

C13H22N2S — CID 106476005

IUPAC6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)Cc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H22N2S/c1-12(2,3)8-10-14-9(13(4,5)6)7-11(16)15-10/h7H,8H2,1-6H3,(H,14,15,16)
InChIKeyAGUUWBNDNGCHQP-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.03
Rot. Bonds1

About 6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106476005) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione
PubChem CID106476005
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)Cc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H22N2S/c1-12(2,3)8-10-14-9(13(4,5)6)7-11(16)15-10/h7H,8H2,1-6H3,(H,14,15,16)
InChIKeyAGUUWBNDNGCHQP-UHFFFAOYSA-N
XLogP4.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.03
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 6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione (CID 106476005) is 6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione is CC(C)(C)Cc1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is AGUUWBNDNGCHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-12(2,3)8-10-14-9(13(4,5)6)7-11(16)15-10/h7H,8H2,1-6H3,(H,14,15,16).
What are the key properties of 6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 238.40 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2,2-dimethylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).