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

C16H19BrN2S2 — CID 106850663

IUPAC5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione
SMILESCCSc1ccc(-c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)cc1
InChIInChI=1S/C16H19BrN2S2/c1-5-21-11-8-6-10(7-9-11)14-18-13(16(2,3)4)12(17)15(20)19-14/h6-9H,5H2,1-4H3,(H,18,19,20)
InChIKeyHZCVUQMUNIBJBK-UHFFFAOYSA-N
MW383.38 g/mol
LogP5.98
Rot. Bonds3

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

5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106850663) has the molecular formula C16H19BrN2S2 and a molecular weight of 383.38 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione
PubChem CID106850663
Molecular FormulaC16H19BrN2S2
Molecular Weight383.38 g/mol
Exact Mass382.02
IUPAC Name5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione
SMILESCCSc1ccc(-c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)cc1
InChIInChI=1S/C16H19BrN2S2/c1-5-21-11-8-6-10(7-9-11)14-18-13(16(2,3)4)12(17)15(20)19-14/h6-9H,5H2,1-4H3,(H,18,19,20)
InChIKeyHZCVUQMUNIBJBK-UHFFFAOYSA-N
XLogP5.98
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.38
LogP ≤ 55.98
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

5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106479559
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106850647
5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842
5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106479575
5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106479686
2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136673830
5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106479217
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106479732
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
CID 106480439
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
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione (CID 106850663) is 5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione is CCSc1ccc(-c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)cc1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is HZCVUQMUNIBJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S2/c1-5-21-11-8-6-10(7-9-11)14-18-13(16(2,3)4)12(17)15(20)19-14/h6-9H,5H2,1-4H3,(H,18,19,20).
What are the key properties of 5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione has a molecular weight of 383.38 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106850663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).