5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione

C11H17BrN2O2S2 — CID 106479593

IUPAC5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCC(c1nc(=S)c(Br)c(C(C)(C)C)[nH]1)S(C)(=O)=O
InChIInChI=1S/C11H17BrN2O2S2/c1-6(18(5,15)16)9-13-8(11(2,3)4)7(12)10(17)14-9/h6H,1-5H3,(H,13,14,17)
InChIKeyJWXCZTRHIQQTQX-UHFFFAOYSA-N
MW353.31 g/mol
LogP3.30
Rot. Bonds2

About 5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (PubChem CID 106479593) has the molecular formula C11H17BrN2O2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
PubChem CID106479593
Molecular FormulaC11H17BrN2O2S2
Molecular Weight353.31 g/mol
Exact Mass351.99
IUPAC Name5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCC(c1nc(=S)c(Br)c(C(C)(C)C)[nH]1)S(C)(=O)=O
InChIInChI=1S/C11H17BrN2O2S2/c1-6(18(5,15)16)9-13-8(11(2,3)4)7(12)10(17)14-9/h6H,1-5H3,(H,13,14,17)
InChIKeyJWXCZTRHIQQTQX-UHFFFAOYSA-N
XLogP3.30
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-tert-butyl-2-(1-methoxyethyl)-1H-pyrimidine-4-thione
CID 106479655
5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106480604
5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one
CID 136941717
5-bromo-6-tert-butyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidine-4-thione
CID 106479561
5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106479575
6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106477678
5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106479559
5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
CID 106479503
5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106479609
2-(2-bicyclo[2.2.1]heptanyl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
CID 106479515
5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106479686
5-bromo-6-cyclopentyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106482090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (CID 106479593) is 5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is CC(c1nc(=S)c(Br)c(C(C)(C)C)[nH]1)S(C)(=O)=O.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The InChIKey is JWXCZTRHIQQTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S2/c1-6(18(5,15)16)9-13-8(11(2,3)4)7(12)10(17)14-9/h6H,1-5H3,(H,13,14,17).
What are the key properties of 5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione has a molecular weight of 353.31 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).