5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C13H12BrN3O2S — CID 106480138

IUPAC5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc(=S)c1Br
InChIInChI=1S/C13H12BrN3O2S/c1-7(2)11-10(14)13(20)16-12(15-11)8-4-3-5-9(6-8)17(18)19/h3-7H,1-2H3,(H,15,16,20)
InChIKeyBAXOYAMBHBFPTJ-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.60
Rot. Bonds3

About 5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480138) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480138
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc(=S)c1Br
InChIInChI=1S/C13H12BrN3O2S/c1-7(2)11-10(14)13(20)16-12(15-11)8-4-3-5-9(6-8)17(18)19/h3-7H,1-2H3,(H,15,16,20)
InChIKeyBAXOYAMBHBFPTJ-UHFFFAOYSA-N
XLogP4.60
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.60
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

2-(3-nitrophenyl)-1H-quinazoline-4-thione
CID 101182954
5-bromo-2-(3,4-difluorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481102
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
5-bromo-N-ethyl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 66305276
4-hydroxy-5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
CID 66287184
2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941302
2-chloro-6-ethyl-4-(3-nitrophenyl)pyridine
CID 13402562
2-(3-nitrophenyl)-3H-imidazo[4,5-c]pyridine
CID 14183090
5-bromo-2-(3-bromophenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480613
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione
CID 106515751
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479466

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480138) is 5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is BAXOYAMBHBFPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-7(2)11-10(14)13(20)16-12(15-11)8-4-3-5-9(6-8)17(18)19/h3-7H,1-2H3,(H,15,16,20).
What are the key properties of 5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 354.23 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).