2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione

C12H11BrN2S — CID 106475779

IUPAC2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(Cc2ccccc2Br)[nH]1
InChIInChI=1S/C12H11BrN2S/c1-8-6-12(16)15-11(14-8)7-9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyILWJNVKOKINRLB-UHFFFAOYSA-N
MW295.20 g/mol
LogP3.80
Rot. Bonds2

About 2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione

2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475779) has the molecular formula C12H11BrN2S and a molecular weight of 295.20 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475779
Molecular FormulaC12H11BrN2S
Molecular Weight295.20 g/mol
Exact Mass293.98
IUPAC Name2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(Cc2ccccc2Br)[nH]1
InChIInChI=1S/C12H11BrN2S/c1-8-6-12(16)15-11(14-8)7-9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyILWJNVKOKINRLB-UHFFFAOYSA-N
XLogP3.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106475667
2-[(2-bromophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63612612
5-bromo-2-[(2-bromophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480483
2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482859
2-[(2-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475189
2-(cyclopropylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475596
2-[(2-bromophenyl)methyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66286771
5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 82489305
2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477795
3-[(2-bromophenyl)methyl]-1,5-dimethyl-1,2,4-triazole
CID 82486920
6-methyl-2-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477942
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione (CID 106475779) is 2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(Cc2ccccc2Br)[nH]1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is ILWJNVKOKINRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c1-8-6-12(16)15-11(14-8)7-9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 295.20 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).