propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide

C9H13IN4O3S — CID 54605822

IUPACpropyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide
SMILESCCCS/C(N)=N/N=C/c1ccc([N+](=O)[O-])o1.I
InChIInChI=1S/C9H12N4O3S.HI/c1-2-5-17-9(10)12-11-6-7-3-4-8(16-7)13(14)15;/h3-4,6H,2,5H2,1H3,(H2,10,12);1H/b11-6+;
InChIKeyFXHLYPQIMGDEGA-ICSBZGNSSA-N
MW384.20 g/mol
LogP2.60
Rot. Bonds5

About propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide

propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide (PubChem CID 54605822) has the molecular formula C9H13IN4O3S and a molecular weight of 384.20 g/mol. Its IUPAC name is propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namepropyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide
PubChem CID54605822
Molecular FormulaC9H13IN4O3S
Molecular Weight384.20 g/mol
Exact Mass383.98
IUPAC Namepropyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide
SMILESCCCS/C(N)=N/N=C/c1ccc([N+](=O)[O-])o1.I
InChIInChI=1S/C9H12N4O3S.HI/c1-2-5-17-9(10)12-11-6-7-3-4-8(16-7)13(14)15;/h3-4,6H,2,5H2,1H3,(H2,10,12);1H/b11-6+;
InChIKeyFXHLYPQIMGDEGA-ICSBZGNSSA-N
XLogP2.60
TPSA107.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]pyrazine-2-carboximidamide
CID 172964474
(1E)-1-[(5-nitrofuran-2-yl)methylidene]guanidine
CID 122707394
copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride
CID 11787349
N,N-dimethylformamide;[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 174920742
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920
4-[(5-nitrofuran-2-yl)methylideneamino]aniline
CID 54597944
N-(4-ethylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 23825355
ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 134102406
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
1-(2-hydroxypropyl)-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 6061574
2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
CID 79323180

Frequently Asked Questions

What is the IUPAC name of propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide?
The IUPAC name of propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide (CID 54605822) is propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide.
What is the SMILES notation for propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide?
The canonical SMILES for propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide is CCCS/C(N)=N/N=C/c1ccc([N+](=O)[O-])o1.I.
What is the InChIKey of propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide?
The InChIKey is FXHLYPQIMGDEGA-ICSBZGNSSA-N. The full InChI is InChI=1S/C9H12N4O3S.HI/c1-2-5-17-9(10)12-11-6-7-3-4-8(16-7)13(14)15;/h3-4,6H,2,5H2,1H3,(H2,10,12);1H/b11-6+;.
What are the key properties of propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide?
propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide has a molecular weight of 384.20 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide is sourced from PubChem (CID 54605822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).