4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide

C10H14BrN7O2S — CID 123202253

IUPAC4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNSNCCNc1nonc1/C(N)=N/Cc1cc(Br)co1
InChIInChI=1S/C10H14BrN7O2S/c11-6-3-7(19-5-6)4-15-9(12)8-10(18-20-17-8)14-1-2-16-21-13/h3,5,16H,1-2,4,13H2,(H2,12,15)(H,14,18)
InChIKeyOOAUPHAJPALORE-UHFFFAOYSA-N
MW376.24 g/mol
LogP0.85
Rot. Bonds8

About 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide

4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 123202253) has the molecular formula C10H14BrN7O2S and a molecular weight of 376.24 g/mol. Its IUPAC name is 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID123202253
Molecular FormulaC10H14BrN7O2S
Molecular Weight376.24 g/mol
Exact Mass375.01
IUPAC Name4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNSNCCNc1nonc1/C(N)=N/Cc1cc(Br)co1
InChIInChI=1S/C10H14BrN7O2S/c11-6-3-7(19-5-6)4-15-9(12)8-10(18-20-17-8)14-1-2-16-21-13/h3,5,16H,1-2,4,13H2,(H2,12,15)(H,14,18)
InChIKeyOOAUPHAJPALORE-UHFFFAOYSA-N
XLogP0.85
TPSA140.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide with MolForge

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Launch Full Analysis

Related Compounds

N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 134454458
4-(3-aminosulfanylpropylamino)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 142416522
N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137419586
N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615469
N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 142416532
4-(2-aminoethylamino)-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 155366176
N'-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 142416542
[[(4-chlorofuran-2-yl)methylamino]-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]methylidene]azanide
CID 163532374
4-amino-N'-[(3-chloro-4-methylphenyl)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 70642546
N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-[2-(methylsulfanylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 166855112
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 66615456

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 123202253) is 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide is NSNCCNc1nonc1/C(N)=N/Cc1cc(Br)co1.
What is the InChIKey of 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is OOAUPHAJPALORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN7O2S/c11-6-3-7(19-5-6)4-15-9(12)8-10(18-20-17-8)14-1-2-16-21-13/h3,5,16H,1-2,4,13H2,(H2,12,15)(H,14,18).
What are the key properties of 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide?
4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 376.24 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminosulfanylamino)ethylamino]-N'-[(4-bromofuran-2-yl)methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 123202253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).