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

C11H18N2OS — CID 106475969

IUPAC6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
SMILESCOC(C)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-7(14-5)10-12-8(11(2,3)4)6-9(15)13-10/h6-7H,1-5H3,(H,12,13,15)
InChIKeyFADINMPTVXOWPQ-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.14
Rot. Bonds2

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

6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione (PubChem CID 106475969) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
PubChem CID106475969
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
SMILESCOC(C)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-7(14-5)10-12-8(11(2,3)4)6-9(15)13-10/h6-7H,1-5H3,(H,12,13,15)
InChIKeyFADINMPTVXOWPQ-UHFFFAOYSA-N
XLogP3.14
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-methoxyethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione (CID 106475969) is 6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione is COC(C)c1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione?
The InChIKey is FADINMPTVXOWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-7(14-5)10-12-8(11(2,3)4)6-9(15)13-10/h6-7H,1-5H3,(H,12,13,15).
What are the key properties of 6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione has a molecular weight of 226.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).