6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione

C12H8F3N3O4S — CID 901034

IUPAC6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]c(=O)[nH]1
InChIInChI=1S/C12H8F3N3O4S/c13-12(14,15)6-1-2-9(8(3-6)18(21)22)23-5-7-4-10(19)17-11(20)16-7/h1-4H,5H2,(H2,16,17,19,20)
InChIKeyWEQIOXUFIYMKAA-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.28
Rot. Bonds4

About 6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione

6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione (PubChem CID 901034) has the molecular formula C12H8F3N3O4S and a molecular weight of 347.27 g/mol. Its IUPAC name is 6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
PubChem CID901034
Molecular FormulaC12H8F3N3O4S
Molecular Weight347.27 g/mol
Exact Mass347.02
IUPAC Name6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]c(=O)[nH]1
InChIInChI=1S/C12H8F3N3O4S/c13-12(14,15)6-1-2-9(8(3-6)18(21)22)23-5-7-4-10(19)17-11(20)16-7/h1-4H,5H2,(H2,16,17,19,20)
InChIKeyWEQIOXUFIYMKAA-UHFFFAOYSA-N
XLogP2.28
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.28
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'}

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Related Compounds

N-[4-(acetylamino)phenyl]-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 1321687
6-methyl-5-(2-nitrophenyl)sulfanyl-1H-pyrimidine-2,4-dione
CID 2307281
2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-N-phenylacetamide
CID 564515
N-(3-fluorophenyl)-2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetamide
CID 574298
N-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2799375
2-(2-nitrophenylthio)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1311397
2-[2-nitro-4-(trifluoromethyl)phenylthio]-N-[3-(trifluoromethyl)phenyl]acetami de
CID 1321492
2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-N-{2-[(trifluoromethyl)thio]phenyl}acetamide
CID 2133656
N-(2-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2797152
N-[2-(1,1,2,2,3,3,3-heptafluoropropylthio)phenyl]-2-[2-nitro-4-(trifluoromethy l)phenylthio]acetamide
CID 4467947
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 4738301
(E)-3-(3-nitrophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide
CID 16623255

Frequently Asked Questions

What is the IUPAC name of 6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione (CID 901034) is 6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione is O=c1cc(CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]c(=O)[nH]1.
What is the InChIKey of 6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is WEQIOXUFIYMKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O4S/c13-12(14,15)6-1-2-9(8(3-6)18(21)22)23-5-7-4-10(19)17-11(20)16-7/h1-4H,5H2,(H2,16,17,19,20).
What are the key properties of 6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione?
6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 347.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 901034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).