1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea

C10H12FN3O4S — CID 91508875

IUPAC1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea
SMILESC=S(=O)(NC(=O)NCC)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12FN3O4S/c1-3-12-10(15)13-19(2,18)9-5-4-7(14(16)17)6-8(9)11/h4-6H,2-3H2,1H3,(H2,12,13,15,18)
InChIKeyFVVSUXYTBPVOQJ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.04
Rot. Bonds4

About 1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea

1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea (PubChem CID 91508875) has the molecular formula C10H12FN3O4S and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea
PubChem CID91508875
Molecular FormulaC10H12FN3O4S
Molecular Weight289.29 g/mol
Exact Mass289.05
IUPAC Name1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea
SMILESC=S(=O)(NC(=O)NCC)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H12FN3O4S/c1-3-12-10(15)13-19(2,18)9-5-4-7(14(16)17)6-8(9)11/h4-6H,2-3H2,1H3,(H2,12,13,15,18)
InChIKeyFVVSUXYTBPVOQJ-UHFFFAOYSA-N
XLogP1.04
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea?
The IUPAC name of 1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea (CID 91508875) is 1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea.
What is the SMILES notation for 1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea?
The canonical SMILES for 1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea is C=S(=O)(NC(=O)NCC)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea?
The InChIKey is FVVSUXYTBPVOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4S/c1-3-12-10(15)13-19(2,18)9-5-4-7(14(16)17)6-8(9)11/h4-6H,2-3H2,1H3,(H2,12,13,15,18).
What are the key properties of 1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea?
1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea has a molecular weight of 289.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-fluoro-4-nitrophenyl)-methylidene-oxo-λ6-sulfanyl]urea is sourced from PubChem (CID 91508875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).