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

C9H12BrClN2S — CID 106479539

IUPAC5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(CCl)nc(=S)c1Br
InChIInChI=1S/C9H12BrClN2S/c1-9(2,3)7-6(10)8(14)13-5(4-11)12-7/h4H2,1-3H3,(H,12,13,14)
InChIKeyDXFRRRCXRUVTSJ-UHFFFAOYSA-N
MW295.63 g/mol
LogP3.94
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione (PubChem CID 106479539) has the molecular formula C9H12BrClN2S and a molecular weight of 295.63 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione
PubChem CID106479539
Molecular FormulaC9H12BrClN2S
Molecular Weight295.63 g/mol
Exact Mass293.96
IUPAC Name5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1[nH]c(CCl)nc(=S)c1Br
InChIInChI=1S/C9H12BrClN2S/c1-9(2,3)7-6(10)8(14)13-5(4-11)12-7/h4H2,1-3H3,(H,12,13,14)
InChIKeyDXFRRRCXRUVTSJ-UHFFFAOYSA-N
XLogP3.94
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione
CID 106475843
6-tert-butyl-2-(1-chloroethyl)-1H-pyrimidine-4-thione
CID 106475897
2-(1-chloroethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476919
2-(chloromethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478122
2-(1-chloroethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478176
5-bromo-2-(1-chloroethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479072
5-bromo-2-(chloromethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479269
5-bromo-2-(1-chloroethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479328
5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione
CID 106479498
5-bromo-6-tert-butyl-2-propyl-1H-pyrimidine-4-thione
CID 106479527
5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106479552
5-bromo-6-tert-butyl-2-(1-chloroethyl)-1H-pyrimidine-4-thione
CID 106479588

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione (CID 106479539) is 5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione is CC(C)(C)c1[nH]c(CCl)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione?
The InChIKey is DXFRRRCXRUVTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2S/c1-9(2,3)7-6(10)8(14)13-5(4-11)12-7/h4H2,1-3H3,(H,12,13,14).
What are the key properties of 5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(chloromethyl)-1H-pyrimidine-4-thione has a molecular weight of 295.63 g/mol, XLogP of 3.94, 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-(chloromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).