5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione

C9H13BrN2S2 — CID 106479100

IUPAC5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC(C)C)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2S2/c1-5(2)14-4-7-11-6(3)8(10)9(13)12-7/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyUGVQQQPZXZATLO-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.85
Rot. Bonds3

About 5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione

5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106479100) has the molecular formula C9H13BrN2S2 and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106479100
Molecular FormulaC9H13BrN2S2
Molecular Weight293.26 g/mol
Exact Mass291.97
IUPAC Name5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSC(C)C)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2S2/c1-5(2)14-4-7-11-6(3)8(10)9(13)12-7/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyUGVQQQPZXZATLO-UHFFFAOYSA-N
XLogP3.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.85
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-ethylsulfanyl-6-methyl-1H-pyrimidine-4-thione
CID 57894749
6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475672
2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475787
5,6-dimethyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476695
2-(tert-butylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476696
5,6-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476797
5,6-dimethyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476807
2-(butan-2-ylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476808
2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476809
5-bromo-2-(cyclopentylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106478987
5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478989
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106478990

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106479100) is 5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CSC(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is UGVQQQPZXZATLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S2/c1-5(2)14-4-7-11-6(3)8(10)9(13)12-7/h5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 293.26 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).