N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide

C14H17BrFN5OS — CID 134454458

IUPACN'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCCSCCNc1nonc1/C(N)=N/Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H17BrFN5OS/c1-2-23-6-5-18-14-12(20-22-21-14)13(17)19-8-9-3-4-11(16)10(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H2,17,19)(H,18,21)
InChIKeyUSSGKKGQUPEWGO-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.04
Rot. Bonds8

About N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide

N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 134454458) has the molecular formula C14H17BrFN5OS and a molecular weight of 402.29 g/mol. Its IUPAC name is N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID134454458
Molecular FormulaC14H17BrFN5OS
Molecular Weight402.29 g/mol
Exact Mass401.03
IUPAC NameN'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCCSCCNc1nonc1/C(N)=N/Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H17BrFN5OS/c1-2-23-6-5-18-14-12(20-22-21-14)13(17)19-8-9-3-4-11(16)10(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H2,17,19)(H,18,21)
InChIKeyUSSGKKGQUPEWGO-UHFFFAOYSA-N
XLogP3.04
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 134454458) is N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide is CCSCCNc1nonc1/C(N)=N/Cc1ccc(F)c(Br)c1.
What is the InChIKey of N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is USSGKKGQUPEWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN5OS/c1-2-23-6-5-18-14-12(20-22-21-14)13(17)19-8-9-3-4-11(16)10(15)7-9/h3-4,7H,2,5-6,8H2,1H3,(H2,17,19)(H,18,21).
What are the key properties of N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 402.29 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-fluorophenyl)methyl]-4-(2-ethylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 134454458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).