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

C13H20N2S — CID 106475782

IUPAC2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)cc(C)[nH]2)C1
InChIInChI=1S/C13H20N2S/c1-3-10-5-4-6-11(8-10)13-14-9(2)7-12(16)15-13/h7,10-11H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyXTWSCNWLHVVCPA-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.13
Rot. Bonds2

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

2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475782) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475782
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)cc(C)[nH]2)C1
InChIInChI=1S/C13H20N2S/c1-3-10-5-4-6-11(8-10)13-14-9(2)7-12(16)15-13/h7,10-11H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyXTWSCNWLHVVCPA-UHFFFAOYSA-N
XLogP4.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.13
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-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475782) is 2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione is CCC1CCCC(c2nc(=S)cc(C)[nH]2)C1.
What is the InChIKey of 2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is XTWSCNWLHVVCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-3-10-5-4-6-11(8-10)13-14-9(2)7-12(16)15-13/h7,10-11H,3-6,8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 236.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).