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

C17H28N2S — CID 106475200

IUPAC2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1
InChIInChI=1S/C17H28N2S/c1-5-6-14-11-15(20)19-16(18-14)12-7-9-13(10-8-12)17(2,3)4/h11-13H,5-10H2,1-4H3,(H,18,19,20)
InChIKeySPCJWTUJEUKEME-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.41
Rot. Bonds3

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

2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475200) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475200
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1
InChIInChI=1S/C17H28N2S/c1-5-6-14-11-15(20)19-16(18-14)12-7-9-13(10-8-12)17(2,3)4/h11-13H,5-10H2,1-4H3,(H,18,19,20)
InChIKeySPCJWTUJEUKEME-UHFFFAOYSA-N
XLogP5.41
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 ≤ 55.41
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 2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475200) is 2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2CCC(C(C)(C)C)CC2)[nH]1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is SPCJWTUJEUKEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-5-6-14-11-15(20)19-16(18-14)12-7-9-13(10-8-12)17(2,3)4/h11-13H,5-10H2,1-4H3,(H,18,19,20).
What are the key properties of 2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione?
2-(4-tert-butylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 292.49 g/mol, XLogP of 5.41, 3 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-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).