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

C17H28N2S — CID 106475997

IUPAC6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCCCC1CCC(c2nc(=S)cc(C(C)(C)C)[nH]2)CC1
InChIInChI=1S/C17H28N2S/c1-5-6-12-7-9-13(10-8-12)16-18-14(17(2,3)4)11-15(20)19-16/h11-13H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyVUWSTOJPYSJVCX-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.51
Rot. Bonds3

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

6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione (PubChem CID 106475997) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
PubChem CID106475997
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCCCC1CCC(c2nc(=S)cc(C(C)(C)C)[nH]2)CC1
InChIInChI=1S/C17H28N2S/c1-5-6-12-7-9-13(10-8-12)16-18-14(17(2,3)4)11-15(20)19-16/h11-13H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyVUWSTOJPYSJVCX-UHFFFAOYSA-N
XLogP5.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.51
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-(4-propylcyclohexyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione (CID 106475997) is 6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione is CCCC1CCC(c2nc(=S)cc(C(C)(C)C)[nH]2)CC1.
What is the InChIKey of 6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione?
The InChIKey is VUWSTOJPYSJVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-5-6-12-7-9-13(10-8-12)16-18-14(17(2,3)4)11-15(20)19-16/h11-13H,5-10H2,1-4H3,(H,18,19,20).
What are the key properties of 6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione has a molecular weight of 292.49 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).