2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione

C15H17BrN2S — CID 106476023

IUPAC2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(Cc2cccc(Br)c2)[nH]1
InChIInChI=1S/C15H17BrN2S/c1-15(2,3)12-9-14(19)18-13(17-12)8-10-5-4-6-11(16)7-10/h4-7,9H,8H2,1-3H3,(H,17,18,19)
InChIKeyWWQKKCWWOJAXSG-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.79
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione

2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106476023) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106476023
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(Cc2cccc(Br)c2)[nH]1
InChIInChI=1S/C15H17BrN2S/c1-15(2,3)12-9-14(19)18-13(17-12)8-10-5-4-6-11(16)7-10/h4-7,9H,8H2,1-3H3,(H,17,18,19)
InChIKeyWWQKKCWWOJAXSG-UHFFFAOYSA-N
XLogP4.79
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 54.79
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

2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477795
6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione
CID 106475877
6-tert-butyl-2-propyl-1H-pyrimidine-4-thione
CID 106475830
2-[(2-bromophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475779
2-[(3-bromophenyl)methyl]-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795297
2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile
CID 104720693
2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine
CID 63690491
2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione
CID 55196953
2-[(3-bromophenyl)methyl]-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79822052
6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106475667
6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106475839
[2-[(3-bromophenyl)methyl]-3H-benzimidazol-5-yl]methanamine
CID 79004444

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione (CID 106476023) is 2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(Cc2cccc(Br)c2)[nH]1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is WWQKKCWWOJAXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c1-15(2,3)12-9-14(19)18-13(17-12)8-10-5-4-6-11(16)7-10/h4-7,9H,8H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione?
2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 337.29 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).