5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione

C15H15BrN2S — CID 106480439

IUPAC5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
SMILESCCc1ccc(-c2nc(=S)c(Br)c(C3CC3)[nH]2)cc1
InChIInChI=1S/C15H15BrN2S/c1-2-9-3-5-11(6-4-9)14-17-13(10-7-8-10)12(16)15(19)18-14/h3-6,10H,2,7-8H2,1H3,(H,17,18,19)
InChIKeyIBNMDNFABQHGGX-UHFFFAOYSA-N
MW335.27 g/mol
LogP5.01
Rot. Bonds3

About 5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106480439) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
PubChem CID106480439
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
SMILESCCc1ccc(-c2nc(=S)c(Br)c(C3CC3)[nH]2)cc1
InChIInChI=1S/C15H15BrN2S/c1-2-9-3-5-11(6-4-9)14-17-13(10-7-8-10)12(16)15(19)18-14/h3-6,10H,2,7-8H2,1H3,(H,17,18,19)
InChIKeyIBNMDNFABQHGGX-UHFFFAOYSA-N
XLogP5.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.27
LogP ≤ 55.01
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

5-bromo-6-cyclopropyl-2-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106480322
5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482206
5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480361
5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106480484
5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482201
5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842
5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
CID 106482112
5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione
CID 106480323
2-amino-6-(4-ethylphenyl)-1H-1,3,5-triazine-4-thione
CID 115279072
5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480485
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106479732
5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione
CID 106482123

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione (CID 106480439) is 5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione is CCc1ccc(-c2nc(=S)c(Br)c(C3CC3)[nH]2)cc1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is IBNMDNFABQHGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-2-9-3-5-11(6-4-9)14-17-13(10-7-8-10)12(16)15(19)18-14/h3-6,10H,2,7-8H2,1H3,(H,17,18,19).
What are the key properties of 5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione has a molecular weight of 335.27 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).