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

C9H13BrN2S2 — CID 106479213

IUPAC5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCCSCc1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C9H13BrN2S2/c1-3-4-14-5-7-11-6(2)8(10)9(13)12-7/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyZZBCXWXTTHSRBH-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.85
Rot. Bonds4

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

5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106479213) has the molecular formula C9H13BrN2S2 and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106479213
Molecular FormulaC9H13BrN2S2
Molecular Weight293.26 g/mol
Exact Mass291.97
IUPAC Name5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCCSCc1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C9H13BrN2S2/c1-3-4-14-5-7-11-6(2)8(10)9(13)12-7/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyZZBCXWXTTHSRBH-UHFFFAOYSA-N
XLogP3.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479101
5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479481
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
5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476774
5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479199
5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479173
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091
5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106478948
5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480116
2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478071

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106479213) is 5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione is CCCSCc1nc(=S)c(Br)c(C)[nH]1.
What is the InChIKey of 5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is ZZBCXWXTTHSRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S2/c1-3-4-14-5-7-11-6(2)8(10)9(13)12-7/h3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 293.26 g/mol, XLogP of 3.85, 4 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-(propylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).