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

C12H10N4O3S — CID 691890

IUPAC[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-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)
InChIKeyQXBHVMNLTVALLC-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.02
Rot. Bonds4

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

[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 691890) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is [[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID691890
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-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)
InChIKeyQXBHVMNLTVALLC-UHFFFAOYSA-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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Related Compounds

1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 2725401
N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351713
[3-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]phenyl]-methyl-oxoazanium
CID 89247186
3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846741
1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 9256687
N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 831247
N-(4-methylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 6871551
N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 94837416
5-nitro-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6299244
N-(3,4-dimethylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 94837456
5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 5200659
N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94837415

Frequently Asked Questions

What is the IUPAC name of [[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea (CID 691890) is [[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of [[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is QXBHVMNLTVALLC-UHFFFAOYSA-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).
What are the key properties of [[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
[[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 [[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 691890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).