(5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate

C15H14N4O4S — CID 137307463

IUPAC(5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate
SMILESCC(=O)N/C(=N/N=C/c1ccccc1)SCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H14N4O4S/c1-11(20)17-15(18-16-9-12-5-3-2-4-6-12)24-10-13-7-8-14(23-13)19(21)22/h2-9H,10H2,1H3,(H,17,18,20)/b16-9+
InChIKeyJFUYEILNYJJYRP-CXUHLZMHSA-N
MW346.37 g/mol
LogP2.95
Rot. Bonds5

About (5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate

(5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate (PubChem CID 137307463) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is (5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate.

Molecular Properties

Compound Name(5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate
PubChem CID137307463
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name(5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate
SMILESCC(=O)N/C(=N/N=C/c1ccccc1)SCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H14N4O4S/c1-11(20)17-15(18-16-9-12-5-3-2-4-6-12)24-10-13-7-8-14(23-13)19(21)22/h2-9H,10H2,1H3,(H,17,18,20)/b16-9+
InChIKeyJFUYEILNYJJYRP-CXUHLZMHSA-N
XLogP2.95
TPSA110.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-(5-nitrofuran-2-yl)methanimine oxide
CID 164627975
(E)-2-((E)-(furan-2-ylmethylene)hydrazono)-5-(2-nitrobenzyl)thiazolidin-4-one
CID 135439695
Carbohydrazide, 1-benzylidene-5-(5-nitrofurfurylidene)-
CID 9570196
2-Furaldehyde, 5-nitro-, azine with o-nitrobenzaldehyde
CID 9570822
Propanimidamide, N-hydroxy-N'-(4-methylphenyl)-2-(((5-nitro-2-furanyl)methylene)hydrazono)-
CID 135599758
Propanimidamide, N-hydroxy-N'-(3-methylphenyl)-2-(((5-nitro-2-furanyl)methylene)hydrazono)-
CID 135599761
2-[(5-nitro-2-furyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 136034035
(E)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-phenylmethanimine
CID 9679238
2-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136948144
2-[(E)-2-{[5-(p-nitrophenyl)-2-furyl]methylene}hydrazino]-1,3-thiazol-4(5H)-one
CID 137221026
(E)-1-(4-methoxyphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]methanimine
CID 172439871
(E)-1-(4-methylphenyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]methanimine
CID 172457230

Frequently Asked Questions

What is the IUPAC name of (5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate?
The IUPAC name of (5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate (CID 137307463) is (5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate.
What is the SMILES notation for (5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate?
The canonical SMILES for (5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate is CC(=O)N/C(=N/N=C/c1ccccc1)SCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of (5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate?
The InChIKey is JFUYEILNYJJYRP-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-11(20)17-15(18-16-9-12-5-3-2-4-6-12)24-10-13-7-8-14(23-13)19(21)22/h2-9H,10H2,1H3,(H,17,18,20)/b16-9+.
What are the key properties of (5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate?
(5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate has a molecular weight of 346.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrofuran-2-yl)methyl N-acetyl-N'-[(E)-benzylideneamino]carbamimidothioate is sourced from PubChem (CID 137307463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).