[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea

C12H10N4O3S — CID 5333106

IUPAC[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H10N4O3S/c13-12(20)15-14-7-10-4-5-11(19-10)8-2-1-3-9(6-8)16(17)18/h1-7H,(H3,13,15,20)/b14-7+
InChIKeyQXBHVMNLTVALLC-VGOFMYFVSA-N
MW290.30 g/mol
LogP2.02
Rot. Bonds4

About [(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea

[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 5333106) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is [(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID5333106
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H10N4O3S/c13-12(20)15-14-7-10-4-5-11(19-10)8-2-1-3-9(6-8)16(17)18/h1-7H,(H3,13,15,20)/b14-7+
InChIKeyQXBHVMNLTVALLC-VGOFMYFVSA-N
XLogP2.02
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea (CID 5333106) is [(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of [(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is QXBHVMNLTVALLC-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H10N4O3S/c13-12(20)15-14-7-10-4-5-11(19-10)8-2-1-3-9(6-8)16(17)18/h1-7H,(H3,13,15,20)/b14-7+.
What are the key properties of [(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 290.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 5333106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).