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

C13H22N2OS — CID 106475940

IUPAC6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione
SMILESCCC(C)(OC)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H22N2OS/c1-7-13(5,16-6)11-14-9(12(2,3)4)8-10(17)15-11/h8H,7H2,1-6H3,(H,14,15,17)
InChIKeyHUPGIOOTCSIYTO-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.71
Rot. Bonds3

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

6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475940) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475940
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione
SMILESCCC(C)(OC)c1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H22N2OS/c1-7-13(5,16-6)11-14-9(12(2,3)4)8-10(17)15-11/h8H,7H2,1-6H3,(H,14,15,17)
InChIKeyHUPGIOOTCSIYTO-UHFFFAOYSA-N
XLogP3.71
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.71
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-ethoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475090
2-(3-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475145
2-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174
2-(1-methoxycyclobutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475175
2-(2-ethoxypropan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475180
2-(2-methoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475181
2-(2-methoxypropan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475205
2-(1-methoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475208
2-(1-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475216
2-(1-methoxy-2-methylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475217
2-(1-ethoxy-2-methylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475260

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione (CID 106475940) is 6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione is CCC(C)(OC)c1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is HUPGIOOTCSIYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-7-13(5,16-6)11-14-9(12(2,3)4)8-10(17)15-11/h8H,7H2,1-6H3,(H,14,15,17).
What are the key properties of 6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(2-methoxybutan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 254.40 g/mol, XLogP of 3.71, 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-methoxybutan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).