1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole

C12H10FN3O2S — CID 47139238

IUPAC1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole
SMILESO=[N+]([O-])c1cc(F)ccc1Sc1nccn1C1CC1
InChIInChI=1S/C12H10FN3O2S/c13-8-1-4-11(10(7-8)16(17)18)19-12-14-5-6-15(12)9-2-3-9/h1,4-7,9H,2-3H2
InChIKeyPSELFYUYINVWOR-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.42
Rot. Bonds4

About 1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole

1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole (PubChem CID 47139238) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole.

Molecular Properties

Compound Name1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole
PubChem CID47139238
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Name1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole
SMILESO=[N+]([O-])c1cc(F)ccc1Sc1nccn1C1CC1
InChIInChI=1S/C12H10FN3O2S/c13-8-1-4-11(10(7-8)16(17)18)19-12-14-5-6-15(12)9-2-3-9/h1,4-7,9H,2-3H2
InChIKeyPSELFYUYINVWOR-UHFFFAOYSA-N
XLogP3.42
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole?
The IUPAC name of 1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole (CID 47139238) is 1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole.
What is the SMILES notation for 1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole?
The canonical SMILES for 1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole is O=[N+]([O-])c1cc(F)ccc1Sc1nccn1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole?
The InChIKey is PSELFYUYINVWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c13-8-1-4-11(10(7-8)16(17)18)19-12-14-5-6-15(12)9-2-3-9/h1,4-7,9H,2-3H2.
What are the key properties of 1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole?
1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole has a molecular weight of 279.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(4-fluoro-2-nitrophenyl)sulfanylimidazole is sourced from PubChem (CID 47139238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).