5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione

C14H13BrCl2N2S — CID 106479559

IUPAC5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(-c2ccc(Cl)c(Cl)c2)nc(=S)c1Br
InChIInChI=1S/C14H13BrCl2N2S/c1-14(2,3)11-10(15)13(20)19-12(18-11)7-4-5-8(16)9(17)6-7/h4-6H,1-3H3,(H,18,19,20)
InChIKeyGWPXSMMEUOVXOY-UHFFFAOYSA-N
MW392.15 g/mol
LogP6.17
Rot. Bonds1

About 5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione

5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione (PubChem CID 106479559) has the molecular formula C14H13BrCl2N2S and a molecular weight of 392.15 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
PubChem CID106479559
Molecular FormulaC14H13BrCl2N2S
Molecular Weight392.15 g/mol
Exact Mass389.94
IUPAC Name5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(-c2ccc(Cl)c(Cl)c2)nc(=S)c1Br
InChIInChI=1S/C14H13BrCl2N2S/c1-14(2,3)11-10(15)13(20)19-12(18-11)7-4-5-8(16)9(17)6-7/h4-6H,1-3H3,(H,18,19,20)
InChIKeyGWPXSMMEUOVXOY-UHFFFAOYSA-N
XLogP6.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.15
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-tert-butyl-2-(4-ethylsulfanylphenyl)-1H-pyrimidine-4-thione
CID 106850663
5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480124
5-bromo-6-tert-butyl-2-(4-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106479686
5-bromo-6-tert-butyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106479609
2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106516354
2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477135
5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106479575
5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479156
5-bromo-4-cyclopentyl-2-(3,4-dichlorophenyl)-1H-pyrimidin-6-one
CID 136729711
5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
CID 106479503
4,7-dichloro-2-(3,4-dichlorophenyl)-1H-benzimidazole
CID 95909549
5-bromo-2-(3,4-dichlorophenyl)-1H-imidazole-4-carboxylic acid
CID 84610421

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione (CID 106479559) is 5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(-c2ccc(Cl)c(Cl)c2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione?
The InChIKey is GWPXSMMEUOVXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2N2S/c1-14(2,3)11-10(15)13(20)19-12(18-11)7-4-5-8(16)9(17)6-7/h4-6H,1-3H3,(H,18,19,20).
What are the key properties of 5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione has a molecular weight of 392.15 g/mol, XLogP of 6.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).