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

C14H22N2OS — CID 106475845

IUPAC6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2(C)CCCCO2)[nH]1
InChIInChI=1S/C14H22N2OS/c1-13(2,3)10-9-11(18)16-12(15-10)14(4)7-5-6-8-17-14/h9H,5-8H2,1-4H3,(H,15,16,18)
InChIKeyFEOYLIJLBOUIAU-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.85
Rot. Bonds1

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

6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475845) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475845
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2(C)CCCCO2)[nH]1
InChIInChI=1S/C14H22N2OS/c1-13(2,3)10-9-11(18)16-12(15-10)14(4)7-5-6-8-17-14/h9H,5-8H2,1-4H3,(H,15,16,18)
InChIKeyFEOYLIJLBOUIAU-UHFFFAOYSA-N
XLogP3.85
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475084
2-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475142
2-(1-ethoxy-3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475144
2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475218
2-(1-ethoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475220
2-(1-ethoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475221
2-(2-methyloxan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475338
2-(1-methoxycyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475343
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475400
2-(1-ethoxy-3-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475402
2-(1-ethoxycyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475474

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione (CID 106475845) is 6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(C2(C)CCCCO2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is FEOYLIJLBOUIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-13(2,3)10-9-11(18)16-12(15-10)14(4)7-5-6-8-17-14/h9H,5-8H2,1-4H3,(H,15,16,18).
What are the key properties of 6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 266.41 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).