5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione

C13H12BrN3O2S — CID 106479466

IUPAC5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(-c2ccccc2[N+](=O)[O-])nc(=S)c1Br
InChIInChI=1S/C13H12BrN3O2S/c1-2-5-9-11(14)13(20)16-12(15-9)8-6-3-4-7-10(8)17(18)19/h3-4,6-7H,2,5H2,1H3,(H,15,16,20)
InChIKeyZIKHTJVIBJAFCG-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.43
Rot. Bonds4

About 5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479466) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479466
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(-c2ccccc2[N+](=O)[O-])nc(=S)c1Br
InChIInChI=1S/C13H12BrN3O2S/c1-2-5-9-11(14)13(20)16-12(15-9)8-6-3-4-7-10(8)17(18)19/h3-4,6-7H,2,5H2,1H3,(H,15,16,20)
InChIKeyZIKHTJVIBJAFCG-UHFFFAOYSA-N
XLogP4.43
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479966
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310
5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479423
2-(2-nitrophenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482856
5-bromo-2-(2-bromophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481240
5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479415
5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione
CID 106479479
5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479481
[2-(2-nitrophenyl)-1H-imidazol-5-yl]methanol
CID 63108243
5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480138
4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine
CID 62942170
4-hydroxy-2-(2-nitrophenyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 63613808

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479466) is 5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(-c2ccccc2[N+](=O)[O-])nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is ZIKHTJVIBJAFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-2-5-9-11(14)13(20)16-12(15-9)8-6-3-4-7-10(8)17(18)19/h3-4,6-7H,2,5H2,1H3,(H,15,16,20).
What are the key properties of 5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 354.23 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).