4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C15H17FN6O3S — CID 137306215

IUPAC4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESC#Cc1cc(/N=C(\NO)c2nonc2NCCN=S(C)(C)=O)ccc1F
InChIInChI=1S/C15H17FN6O3S/c1-4-10-9-11(5-6-12(10)16)19-15(20-23)13-14(22-25-21-13)17-7-8-18-26(2,3)24/h1,5-6,9,23H,7-8H2,2-3H3,(H,17,22)(H,19,20)
InChIKeyGWSVSMIBTZBDEC-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.39
Rot. Bonds6

About 4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137306215) has the molecular formula C15H17FN6O3S and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137306215
Molecular FormulaC15H17FN6O3S
Molecular Weight380.41 g/mol
Exact Mass380.11
IUPAC Name4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESC#Cc1cc(/N=C(\NO)c2nonc2NCCN=S(C)(C)=O)ccc1F
InChIInChI=1S/C15H17FN6O3S/c1-4-10-9-11(5-6-12(10)16)19-15(20-23)13-14(22-25-21-13)17-7-8-18-26(2,3)24/h1,5-6,9,23H,7-8H2,2-3H3,(H,17,22)(H,19,20)
InChIKeyGWSVSMIBTZBDEC-UHFFFAOYSA-N
XLogP1.39
TPSA125.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306213
N'-(3-chloro-4-fluorophenyl)-4-[4-(N-cyano-S-methylsulfonimidoyl)butylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138654093
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137199865
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137419404
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
CID 145385734
CID 145385734
4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137419399
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135895382

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137306215) is 4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is C#Cc1cc(/N=C(\NO)c2nonc2NCCN=S(C)(C)=O)ccc1F.
What is the InChIKey of 4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is GWSVSMIBTZBDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O3S/c1-4-10-9-11(5-6-12(10)16)19-15(20-23)13-14(22-25-21-13)17-7-8-18-26(2,3)24/h1,5-6,9,23H,7-8H2,2-3H3,(H,17,22)(H,19,20).
What are the key properties of 4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 380.41 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]ethylamino]-N'-(3-ethynyl-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137306215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).