6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione

C18H15N3O3S — CID 3460960

IUPAC6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione
SMILESCCc1[nH]c(=S)nc(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C18H15N3O3S/c1-2-14-16(13-9-8-12(21(23)24)10-15(13)22)17(20-18(25)19-14)11-6-4-3-5-7-11/h3-10,22H,2H2,1H3,(H,19,20,25)
InChIKeySRNJURQJXBKXMK-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.65
Rot. Bonds4

About 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione

6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione (PubChem CID 3460960) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione
PubChem CID3460960
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione
SMILESCCc1[nH]c(=S)nc(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C18H15N3O3S/c1-2-14-16(13-9-8-12(21(23)24)10-15(13)22)17(20-18(25)19-14)11-6-4-3-5-7-11/h3-10,22H,2H2,1H3,(H,19,20,25)
InChIKeySRNJURQJXBKXMK-UHFFFAOYSA-N
XLogP4.65
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione?
The IUPAC name of 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione (CID 3460960) is 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione is CCc1[nH]c(=S)nc(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione?
The InChIKey is SRNJURQJXBKXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-2-14-16(13-9-8-12(21(23)24)10-15(13)22)17(20-18(25)19-14)11-6-4-3-5-7-11/h3-10,22H,2H2,1H3,(H,19,20,25).
What are the key properties of 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione?
6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione has a molecular weight of 353.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 3460960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).