4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide

C13H14BrFN8OS — CID 142280291

IUPAC4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C=N\C(N)=N\CCSc1nonc1/C(N)=N/c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN8OS/c14-8-5-7(1-2-9(8)15)21-11(17)10-12(23-24-22-10)25-4-3-19-13(18)20-6-16/h1-2,5-6H,3-4H2,(H2,17,21)(H4,16,18,19,20)
InChIKeyDVIUEQAWYZMSEQ-UHFFFAOYSA-N
MW429.28 g/mol
LogP1.40
Rot. Bonds6

About 4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide

4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 142280291) has the molecular formula C13H14BrFN8OS and a molecular weight of 429.28 g/mol. Its IUPAC name is 4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID142280291
Molecular FormulaC13H14BrFN8OS
Molecular Weight429.28 g/mol
Exact Mass428.02
IUPAC Name4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C=N\C(N)=N\CCSc1nonc1/C(N)=N/c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN8OS/c14-8-5-7(1-2-9(8)15)21-11(17)10-12(23-24-22-10)25-4-3-19-13(18)20-6-16/h1-2,5-6H,3-4H2,(H2,17,21)(H4,16,18,19,20)
InChIKeyDVIUEQAWYZMSEQ-UHFFFAOYSA-N
XLogP1.40
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341885
4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298211
2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
CID 129260852
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[methanesulfonamido-(trifluoromethylamino)methylidene]amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137419563
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064
4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137360063
N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide
CID 70642576
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide
CID 70642561
N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 139521212
N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137419586
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137223177
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159553360

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide (CID 142280291) is 4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide is N/C=N\C(N)=N\CCSc1nonc1/C(N)=N/c1ccc(F)c(Br)c1.
What is the InChIKey of 4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is DVIUEQAWYZMSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN8OS/c14-8-5-7(1-2-9(8)15)21-11(17)10-12(23-24-22-10)25-4-3-19-13(18)20-6-16/h1-2,5-6H,3-4H2,(H2,17,21)(H4,16,18,19,20).
What are the key properties of 4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 429.28 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 142280291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).