2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C16H26N2S — CID 106481501

IUPAC2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)cc(CC(C)C)[nH]2)C1
InChIInChI=1S/C16H26N2S/c1-4-12-6-5-7-13(9-12)16-17-14(8-11(2)3)10-15(19)18-16/h10-13H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyPXRHMEOWPMASTN-UHFFFAOYSA-N
MW278.46 g/mol
LogP5.02
Rot. Bonds4

About 2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481501) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481501
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)cc(CC(C)C)[nH]2)C1
InChIInChI=1S/C16H26N2S/c1-4-12-6-5-7-13(9-12)16-17-14(8-11(2)3)10-15(19)18-16/h10-13H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyPXRHMEOWPMASTN-UHFFFAOYSA-N
XLogP5.02
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.46
LogP ≤ 55.02
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-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481501) is 2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CCC1CCCC(c2nc(=S)cc(CC(C)C)[nH]2)C1.
What is the InChIKey of 2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is PXRHMEOWPMASTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-4-12-6-5-7-13(9-12)16-17-14(8-11(2)3)10-15(19)18-16/h10-13H,4-9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 278.46 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylcyclohexyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).