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

C11H18N2OS — CID 106476002

IUPAC6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione
SMILESCOCCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-11(2,3)8-7-10(15)13-9(12-8)5-6-14-4/h7H,5-6H2,1-4H3,(H,12,13,15)
InChIKeyIAOVFQWONOYZHL-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.63
Rot. Bonds3

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

6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione (PubChem CID 106476002) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione
PubChem CID106476002
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione
SMILESCOCCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-11(2,3)8-7-10(15)13-9(12-8)5-6-14-4/h7H,5-6H2,1-4H3,(H,12,13,15)
InChIKeyIAOVFQWONOYZHL-UHFFFAOYSA-N
XLogP2.63
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.63
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-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475092
6-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475346
6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475852
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475853
6-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476107
2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476108
2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478130
2-[2-(2,2-difluoroethoxy)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 113838940
2-(2-methoxyethyl)-6-methyl-1H-pyrimidine-4-thione
CID 33777144
2-(3-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475078
2-(2-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475178
2-(2-methoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475241

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione (CID 106476002) is 6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione is COCCc1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione?
The InChIKey is IAOVFQWONOYZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-11(2,3)8-7-10(15)13-9(12-8)5-6-14-4/h7H,5-6H2,1-4H3,(H,12,13,15).
What are the key properties of 6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(2-methoxyethyl)-1H-pyrimidine-4-thione has a molecular weight of 226.34 g/mol, XLogP of 2.63, 3 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-methoxyethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).