2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione

C11H9N3O2S — CID 106476469

IUPAC2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione
SMILESCc1ccc([N+](=O)[O-])cc1-c1nccc(=S)[nH]1
InChIInChI=1S/C11H9N3O2S/c1-7-2-3-8(14(15)16)6-9(7)11-12-5-4-10(17)13-11/h2-6H,1H3,(H,12,13,17)
InChIKeyZXALRYHVBLQOEG-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.02
Rot. Bonds2

About 2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione

2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione (PubChem CID 106476469) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione
PubChem CID106476469
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione
SMILESCc1ccc([N+](=O)[O-])cc1-c1nccc(=S)[nH]1
InChIInChI=1S/C11H9N3O2S/c1-7-2-3-8(14(15)16)6-9(7)11-12-5-4-10(17)13-11/h2-6H,1H3,(H,12,13,17)
InChIKeyZXALRYHVBLQOEG-UHFFFAOYSA-N
XLogP3.02
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.02
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-(4-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476417
5-bromo-4-hydroxy-2-(2-methyl-5-nitrophenyl)-1H-pyrimidin-6-one
CID 66286360
[2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]hydrazine
CID 62250526
5-(2-methyl-5-nitrophenyl)pyrimidine
CID 23503692
2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674056
4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391613
1-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035147
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole
CID 63383926
2-amino-4-(2-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393298
methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 115422913
2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole
CID 113415719

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione (CID 106476469) is 2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione is Cc1ccc([N+](=O)[O-])cc1-c1nccc(=S)[nH]1.
What is the InChIKey of 2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione?
The InChIKey is ZXALRYHVBLQOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-7-2-3-8(14(15)16)6-9(7)11-12-5-4-10(17)13-11/h2-6H,1H3,(H,12,13,17).
What are the key properties of 2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione?
2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione has a molecular weight of 247.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).