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

C17H28N2S — CID 106475890

IUPAC6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCC(C)C1CCC(c2nc(=S)cc(C(C)(C)C)[nH]2)CC1
InChIInChI=1S/C17H28N2S/c1-11(2)12-6-8-13(9-7-12)16-18-14(17(3,4)5)10-15(20)19-16/h10-13H,6-9H2,1-5H3,(H,18,19,20)
InChIKeyKJEVPZPMZITBDU-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.37
Rot. Bonds2

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

6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione (PubChem CID 106475890) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
PubChem CID106475890
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione
SMILESCC(C)C1CCC(c2nc(=S)cc(C(C)(C)C)[nH]2)CC1
InChIInChI=1S/C17H28N2S/c1-11(2)12-6-8-13(9-7-12)16-18-14(17(3,4)5)10-15(20)19-16/h10-13H,6-9H2,1-5H3,(H,18,19,20)
InChIKeyKJEVPZPMZITBDU-UHFFFAOYSA-N
XLogP5.37
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.37
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-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione (CID 106475890) is 6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione is CC(C)C1CCC(c2nc(=S)cc(C(C)(C)C)[nH]2)CC1.
What is the InChIKey of 6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione?
The InChIKey is KJEVPZPMZITBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-11(2)12-6-8-13(9-7-12)16-18-14(17(3,4)5)10-15(20)19-16/h10-13H,6-9H2,1-5H3,(H,18,19,20).
What are the key properties of 6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(4-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione has a molecular weight of 292.49 g/mol, XLogP of 5.37, 2 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-propan-2-ylcyclohexyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).