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

C6H6N4O3S — CID 5452233

IUPAC[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C6H6N4O3S/c7-6(14)9-8-3-4-1-2-5(13-4)10(11)12/h1-3H,(H3,7,9,14)/b8-3+
InChIKeyXWUHTDIIQSYUDH-FPYGCLRLSA-N
MW214.21 g/mol
LogP0.35
Rot. Bonds3

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

[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea (PubChem CID 5452233) has the molecular formula C6H6N4O3S and a molecular weight of 214.21 g/mol. Its IUPAC name is [(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea
PubChem CID5452233
Molecular FormulaC6H6N4O3S
Molecular Weight214.21 g/mol
Exact Mass214.02
IUPAC Name[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C6H6N4O3S/c7-6(14)9-8-3-4-1-2-5(13-4)10(11)12/h1-3H,(H3,7,9,14)/b8-3+
InChIKeyXWUHTDIIQSYUDH-FPYGCLRLSA-N
XLogP0.35
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 50.35
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

Nitrofurazone
CID 5447130
Nifuroxime
CID 5373493
Nihydrazone
CID 9561033
2-[(5-Nitro-2-furanyl)methylene]-hydrazinecarboxamide
CID 1839
5-Nitro-2-furaldoxime
CID 6478035
2-Furancarboxaldehyde, 5-nitro-, ((5-nitro-2-furanyl)methylene)hydrazone
CID 6897752
Guanofuracin
CID 9570078
Nifuraldezone
CID 18637
Thiofuradene
CID 9554784
5-Nitro-2-furanacrylic N-(5-nitro-2-furfurylidene)hydrazide
CID 9577606
2-Furancarboxaldehyde, 5-nitro-, hydrazone (9CI)
CID 9561450
5-Nitro-2-furaldehyde oxime
CID 22601

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea (CID 5452233) is [(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
The InChIKey is XWUHTDIIQSYUDH-FPYGCLRLSA-N. The full InChI is InChI=1S/C6H6N4O3S/c7-6(14)9-8-3-4-1-2-5(13-4)10(11)12/h1-3H,(H3,7,9,14)/b8-3+.
What are the key properties of [(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea?
[(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea has a molecular weight of 214.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-nitrofuran-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 5452233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).