N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide

C13H15F3N6O2S2 — CID 139521212

IUPACN'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCSc1nonc1/C(N)=N/c1ccc(F)c(C(F)F)c1
InChIInChI=1S/C13H15F3N6O2S2/c1-26(18,23)19-4-5-25-13-10(21-24-22-13)12(17)20-7-2-3-9(14)8(6-7)11(15)16/h2-3,6,11H,4-5H2,1H3,(H2,17,20)(H2,18,19,23)
InChIKeyCFUMJWJYTWVMTQ-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.46
Rot. Bonds8

About N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide

N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139521212) has the molecular formula C13H15F3N6O2S2 and a molecular weight of 408.43 g/mol. Its IUPAC name is N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139521212
Molecular FormulaC13H15F3N6O2S2
Molecular Weight408.43 g/mol
Exact Mass408.07
IUPAC NameN'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)NCCSc1nonc1/C(N)=N/c1ccc(F)c(C(F)F)c1
InChIInChI=1S/C13H15F3N6O2S2/c1-26(18,23)19-4-5-25-13-10(21-24-22-13)12(17)20-7-2-3-9(14)8(6-7)11(15)16/h2-3,6,11H,4-5H2,1H3,(H2,17,20)(H2,18,19,23)
InChIKeyCFUMJWJYTWVMTQ-UHFFFAOYSA-N
XLogP2.46
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-(trifluoromethyl)benzamide
CID 139520707
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-fluoroazetidine-3-carboxamide
CID 139521241
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-methylazetidine-2-carboxamide
CID 139520666
N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 160519919
N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341885
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-[2-(methylsulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157380207
N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide
CID 139520949
N-[2-[[4-[N'-[3-(difluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-4-sulfamoylbenzamide
CID 139520653
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)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615469
N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide
CID 139520946
4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 142280291

Frequently Asked Questions

What is the IUPAC name of N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (CID 139521212) is N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)NCCSc1nonc1/C(N)=N/c1ccc(F)c(C(F)F)c1.
What is the InChIKey of N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is CFUMJWJYTWVMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O2S2/c1-26(18,23)19-4-5-25-13-10(21-24-22-13)12(17)20-7-2-3-9(14)8(6-7)11(15)16/h2-3,6,11H,4-5H2,1H3,(H2,17,20)(H2,18,19,23).
What are the key properties of N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 408.43 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(difluoromethyl)-4-fluorophenyl]-4-[2-[(methylsulfonimidoyl)amino]ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139521212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).