1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea

C12H9FN4O3S — CID 6903908

IUPAC1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2F)o1
InChIInChI=1S/C12H9FN4O3S/c13-9-3-1-2-4-10(9)15-12(21)16-14-7-8-5-6-11(20-8)17(18)19/h1-7H,(H2,15,16,21)/b14-7+
InChIKeyKUUOCVWFJQALKY-VGOFMYFVSA-N
MW308.29 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea

1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea (PubChem CID 6903908) has the molecular formula C12H9FN4O3S and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea
PubChem CID6903908
Molecular FormulaC12H9FN4O3S
Molecular Weight308.29 g/mol
Exact Mass308.04
IUPAC Name1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2F)o1
InChIInChI=1S/C12H9FN4O3S/c13-9-3-1-2-4-10(9)15-12(21)16-14-7-8-5-6-11(20-8)17(18)19/h1-7H,(H2,15,16,21)/b14-7+
InChIKeyKUUOCVWFJQALKY-VGOFMYFVSA-N
XLogP2.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-Furaldehyde, 4-phenylthiosemicarbazone
CID 5717720
1-Pyrrolidinecarbothioic acid, (5-nitrofurfurylidene)hydrazide
CID 9578413
1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 9564164
N1-(3-fluorophenyl)-2-{[5-(3-nitrophenyl)-2-furyl]methylidene}hydrazine-1-carbothioamide
CID 9566140
2-Furaldehyde, 5-nitro-, 4,4-diethyl-3-thiosemicarbazone
CID 9570285
2-Furaldehyde, 5-nitro-, 4,4-dimethyl-3-thiosemicarbazone
CID 9570286
1-Piperidinecarbothioic acid, (5-nitrofurfurylidene)hydrazide
CID 9578410
(1E)-1-[(5-nitrofuran-2-yl)methylidene]-2-phenylhydrazine
CID 9582434
5-methyl-2-furaldehyde N-phenylsemicarbazone
CID 5332244
Methyl-[(5-nitro-2-furyl)methyleneamino]-phenyl-amine
CID 5333847
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea
CID 6899329
2-anilino-N'-({5-nitro-2-furyl}methylene)acetohydrazide
CID 9564693

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea (CID 6903908) is 1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea is O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2F)o1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The InChIKey is KUUOCVWFJQALKY-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H9FN4O3S/c13-9-3-1-2-4-10(9)15-12(21)16-14-7-8-5-6-11(20-8)17(18)19/h1-7H,(H2,15,16,21)/b14-7+.
What are the key properties of 1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea has a molecular weight of 308.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 6903908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).