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

C12H13BrN2S2 — CID 106475815

IUPAC2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(-c2cc(Br)cs2)[nH]1
InChIInChI=1S/C12H13BrN2S2/c1-12(2,3)9-5-10(16)15-11(14-9)8-4-7(13)6-17-8/h4-6H,1-3H3,(H,14,15,16)
InChIKeySKSBEWXATHEJIX-UHFFFAOYSA-N
MW329.29 g/mol
LogP4.93
Rot. Bonds1

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

2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106475815) has the molecular formula C12H13BrN2S2 and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106475815
Molecular FormulaC12H13BrN2S2
Molecular Weight329.29 g/mol
Exact Mass327.97
IUPAC Name2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(-c2cc(Br)cs2)[nH]1
InChIInChI=1S/C12H13BrN2S2/c1-12(2,3)9-5-10(16)15-11(14-9)8-4-7(13)6-17-8/h4-6H,1-3H3,(H,14,15,16)
InChIKeySKSBEWXATHEJIX-UHFFFAOYSA-N
XLogP4.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.93
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

6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione
CID 106475909
2-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 107916133
6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106475907
2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 107541422
4-(4-bromothiophen-2-yl)-6-methyl-1H-pyrimidin-2-one
CID 116894775
2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione
CID 106476023
6-tert-butyl-2-propyl-1H-pyrimidine-4-thione
CID 106475830
2-(4-bromothiophen-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63612642
5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butylpyrimidin-4-amine
CID 66304612
3-(4-bromothiophen-2-yl)-5-methyl-1H-pyrazole
CID 116856607
6-tert-butyl-2-(1-methoxypropyl)-1H-pyrimidine-4-thione
CID 106475976
5-bromo-2-(4-bromothiophen-2-yl)-6-tert-butyl-N-ethylpyrimidin-4-amine
CID 66305425

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione (CID 106475815) is 2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(-c2cc(Br)cs2)[nH]1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is SKSBEWXATHEJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S2/c1-12(2,3)9-5-10(16)15-11(14-9)8-4-7(13)6-17-8/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of 2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione?
2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 329.29 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).