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

C17H28N2S — CID 106475453

IUPAC2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1
InChIInChI=1S/C17H28N2S/c1-11(2)14-10-15(20)19-16(18-14)12-6-8-13(9-7-12)17(3,4)5/h10-13H,6-9H2,1-5H3,(H,18,19,20)
InChIKeyLSZIVQONPYRGPH-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.58
Rot. Bonds2

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

2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475453) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475453
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1
InChIInChI=1S/C17H28N2S/c1-11(2)14-10-15(20)19-16(18-14)12-6-8-13(9-7-12)17(3,4)5/h10-13H,6-9H2,1-5H3,(H,18,19,20)
InChIKeyLSZIVQONPYRGPH-UHFFFAOYSA-N
XLogP5.58
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 ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217011
2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475050
2-(4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475055
2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
2-(1-adamantyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475122
2-(4-propan-2-ylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475128
2-cyclohexyl-6-propyl-1H-pyrimidine-4-thione
CID 106475149
2-(3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475152
2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475200
6-propyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475237
2-(3-ethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475279
2-(4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475306

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475453) is 2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is LSZIVQONPYRGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-11(2)14-10-15(20)19-16(18-14)12-6-8-13(9-7-12)17(3,4)5/h10-13H,6-9H2,1-5H3,(H,18,19,20).
What are the key properties of 2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 292.49 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).