5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

C10H15BrN2S2 — CID 106479101

IUPAC5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC(C)(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2S2/c1-6-8(11)9(14)13-7(12-6)5-15-10(2,3)4/h5H2,1-4H3,(H,12,13,14)
InChIKeyWXYUJIPXGCLADV-UHFFFAOYSA-N
MW307.28 g/mol
LogP4.24
Rot. Bonds2

About 5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479101) has the molecular formula C10H15BrN2S2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479101
Molecular FormulaC10H15BrN2S2
Molecular Weight307.28 g/mol
Exact Mass305.99
IUPAC Name5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC(C)(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2S2/c1-6-8(11)9(14)13-7(12-6)5-15-10(2,3)4/h5H2,1-4H3,(H,12,13,14)
InChIKeyWXYUJIPXGCLADV-UHFFFAOYSA-N
XLogP4.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 54.24
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-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480116
5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106479213
5-bromo-2-(cyclopentylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106478987
5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106479217
5-bromo-2-(2-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479115
5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479141
5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479199
5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476774
5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479173
5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479481
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091
2-(2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476772

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (CID 106479101) is 5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(CSC(C)(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is WXYUJIPXGCLADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S2/c1-6-8(11)9(14)13-7(12-6)5-15-10(2,3)4/h5H2,1-4H3,(H,12,13,14).
What are the key properties of 5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 307.28 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).