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

C13H10N4O3S — CID 102575707

IUPAC1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(C=C=NNC(=S)Nc2ccccc2)o1
InChIInChI=1S/C13H10N4O3S/c18-17(19)12-7-6-11(20-12)8-9-14-16-13(21)15-10-4-2-1-3-5-10/h1-8H,(H2,15,16,21)
InChIKeyNFDHEEGEYPLUCX-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.77
Rot. Bonds4

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

1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea (PubChem CID 102575707) has the molecular formula C13H10N4O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea
PubChem CID102575707
Molecular FormulaC13H10N4O3S
Molecular Weight302.32 g/mol
Exact Mass302.05
IUPAC Name1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(C=C=NNC(=S)Nc2ccccc2)o1
InChIInChI=1S/C13H10N4O3S/c18-17(19)12-7-6-11(20-12)8-9-14-16-13(21)15-10-4-2-1-3-5-10/h1-8H,(H2,15,16,21)
InChIKeyNFDHEEGEYPLUCX-UHFFFAOYSA-N
XLogP2.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.77
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-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 5418895
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1209484
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
CID 5498000
methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
CID 20519566
N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]benzamide
CID 6146777
N-(4-anilinophenyl)-5-nitrofuran-2-carboxamide
CID 17146584
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenylpropanamide
CID 913455

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea (CID 102575707) is 1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea is O=[N+]([O-])c1ccc(C=C=NNC(=S)Nc2ccccc2)o1.
What is the InChIKey of 1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea?
The InChIKey is NFDHEEGEYPLUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c18-17(19)12-7-6-11(20-12)8-9-14-16-13(21)15-10-4-2-1-3-5-10/h1-8H,(H2,15,16,21).
What are the key properties of 1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea?
1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea has a molecular weight of 302.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-nitrofuran-2-yl)ethenylideneamino]-3-phenylthiourea is sourced from PubChem (CID 102575707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).