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

C12H10N4O3S — CID 6899329

IUPAC1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)o1
InChIInChI=1S/C12H10N4O3S/c17-16(18)11-7-6-10(19-11)8-13-15-12(20)14-9-4-2-1-3-5-9/h1-8H,(H2,14,15,20)/b13-8+
InChIKeyCUHPRPSWISMFMH-MDWZMJQESA-N
MW290.30 g/mol
LogP2.51
Rot. Bonds4

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

1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea (PubChem CID 6899329) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea
PubChem CID6899329
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)o1
InChIInChI=1S/C12H10N4O3S/c17-16(18)11-7-6-10(19-11)8-13-15-12(20)14-9-4-2-1-3-5-9/h1-8H,(H2,14,15,20)/b13-8+
InChIKeyCUHPRPSWISMFMH-MDWZMJQESA-N
XLogP2.51
TPSA92.70 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 ≤ 52.51
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 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea (CID 6899329) is 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea is O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)o1.
What is the InChIKey of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is CUHPRPSWISMFMH-MDWZMJQESA-N. The full InChI is InChI=1S/C12H10N4O3S/c17-16(18)11-7-6-10(19-11)8-13-15-12(20)14-9-4-2-1-3-5-9/h1-8H,(H2,14,15,20)/b13-8+.
What are the key properties of 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea?
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 290.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6899329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).