2-(4-nitrophenyl)-1H-pyrimidine-6-thione

C10H7N3O2S — CID 106476417

IUPAC2-(4-nitrophenyl)-1H-pyrimidine-6-thione
SMILESO=[N+]([O-])c1ccc(-c2nccc(=S)[nH]2)cc1
InChIInChI=1S/C10H7N3O2S/c14-13(15)8-3-1-7(2-4-8)10-11-6-5-9(16)12-10/h1-6H,(H,11,12,16)
InChIKeyCYIAVFLOAVUYGU-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.71
Rot. Bonds2

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

2-(4-nitrophenyl)-1H-pyrimidine-6-thione (PubChem CID 106476417) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1H-pyrimidine-6-thione
PubChem CID106476417
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name2-(4-nitrophenyl)-1H-pyrimidine-6-thione
SMILESO=[N+]([O-])c1ccc(-c2nccc(=S)[nH]2)cc1
InChIInChI=1S/C10H7N3O2S/c14-13(15)8-3-1-7(2-4-8)10-11-6-5-9(16)12-10/h1-6H,(H,11,12,16)
InChIKeyCYIAVFLOAVUYGU-UHFFFAOYSA-N
XLogP2.71
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.71
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-pyrimidin-6-one
CID 43654581
2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476469
3-(4-nitrophenyl)-2H-1,2,4-oxadiazole-5-thione
CID 21494446
5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
CID 90705993
3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine
CID 82463622
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081
4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione
CID 106799039
2-(3-methylphenyl)-1H-pyrimidine-6-thione
CID 106476500
5-[(4-nitrophenyl)methyl]-2-phenyl-1H-imidazole
CID 24754446
4-nitropyridine;hydrate
CID 132647818
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 177443254

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(4-nitrophenyl)-1H-pyrimidine-6-thione (CID 106476417) is 2-(4-nitrophenyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(4-nitrophenyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(4-nitrophenyl)-1H-pyrimidine-6-thione is O=[N+]([O-])c1ccc(-c2nccc(=S)[nH]2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1H-pyrimidine-6-thione?
The InChIKey is CYIAVFLOAVUYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/c14-13(15)8-3-1-7(2-4-8)10-11-6-5-9(16)12-10/h1-6H,(H,11,12,16).
What are the key properties of 2-(4-nitrophenyl)-1H-pyrimidine-6-thione?
2-(4-nitrophenyl)-1H-pyrimidine-6-thione has a molecular weight of 233.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).