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

C18H30N2S — CID 106475961

IUPAC6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1
InChIInChI=1S/C18H30N2S/c1-17(2,3)13-9-7-12(8-10-13)16-19-14(18(4,5)6)11-15(21)20-16/h11-13H,7-10H2,1-6H3,(H,19,20,21)
InChIKeyLEJVUHBVIPMAEF-UHFFFAOYSA-N
MW306.52 g/mol
LogP5.76
Rot. Bonds1

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

6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione (PubChem CID 106475961) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is 6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione
PubChem CID106475961
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Name6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1
InChIInChI=1S/C18H30N2S/c1-17(2,3)13-9-7-12(8-10-13)16-19-14(18(4,5)6)11-15(21)20-16/h11-13H,7-10H2,1-6H3,(H,19,20,21)
InChIKeyLEJVUHBVIPMAEF-UHFFFAOYSA-N
XLogP5.76
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.76
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-tert-butylcyclohexyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione (CID 106475961) is 6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione?
The InChIKey is LEJVUHBVIPMAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-17(2,3)13-9-7-12(8-10-13)16-19-14(18(4,5)6)11-15(21)20-16/h11-13H,7-10H2,1-6H3,(H,19,20,21).
What are the key properties of 6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione has a molecular weight of 306.52 g/mol, XLogP of 5.76, 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-(4-tert-butylcyclohexyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).