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

C17H22N2OS — CID 106519328

IUPAC2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
SMILESCC(C)Oc1ccccc1-c1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C17H22N2OS/c1-11(2)20-14-9-7-6-8-12(14)13-10-15(21)19-16(18-13)17(3,4)5/h6-11H,1-5H3,(H,18,19,21)
InChIKeyQDYFEFGVQLRUJK-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.89
Rot. Bonds3

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

2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione (PubChem CID 106519328) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
PubChem CID106519328
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
SMILESCC(C)Oc1ccccc1-c1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C17H22N2OS/c1-11(2)20-14-9-7-6-8-12(14)13-10-15(21)19-16(18-13)17(3,4)5/h6-11H,1-5H3,(H,18,19,21)
InChIKeyQDYFEFGVQLRUJK-UHFFFAOYSA-N
XLogP4.89
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.89
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-tert-butyl-4-chloro-6-(2-propan-2-yloxyphenyl)pyrimidine
CID 80946930
2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475305
5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
CID 106519290
2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106516354
4-[5-(2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]aniline
CID 54853323
2-tert-butyl-6-(3-methylthiophen-2-yl)-1H-pyrimidine-4-thione
CID 106519138
2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106519638
6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137303744
2,5-bis(2-propan-2-yloxyphenyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 3547520
6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106518199
2-oxo-6-(2-propan-2-yloxyphenyl)-1H-pyridine-3-carbohydrazide
CID 82518702
4-chloro-2-ethyl-6-(2-propan-2-yloxyphenyl)pyrimidine
CID 80936661

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione (CID 106519328) is 2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione is CC(C)Oc1ccccc1-c1cc(=S)nc(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione?
The InChIKey is QDYFEFGVQLRUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-11(2)20-14-9-7-6-8-12(14)13-10-15(21)19-16(18-13)17(3,4)5/h6-11H,1-5H3,(H,18,19,21).
What are the key properties of 2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione has a molecular weight of 302.44 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).