2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid

C13H11FN6O4S — CID 137223204

IUPAC2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
SMILESN#Cc1cc(/N=C(\NO)c2nonc2SCCNC(=O)O)ccc1F
InChIInChI=1S/C13H11FN6O4S/c14-9-2-1-8(5-7(9)6-15)17-11(18-23)10-12(20-24-19-10)25-4-3-16-13(21)22/h1-2,5,16,23H,3-4H2,(H,17,18)(H,21,22)
InChIKeyBHCOFRNONNEGQK-UHFFFAOYSA-N
MW366.33 g/mol
LogP1.50
Rot. Bonds6

About 2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid

2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid (PubChem CID 137223204) has the molecular formula C13H11FN6O4S and a molecular weight of 366.33 g/mol. Its IUPAC name is 2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
PubChem CID137223204
Molecular FormulaC13H11FN6O4S
Molecular Weight366.33 g/mol
Exact Mass366.05
IUPAC Name2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
SMILESN#Cc1cc(/N=C(\NO)c2nonc2SCCNC(=O)O)ccc1F
InChIInChI=1S/C13H11FN6O4S/c14-9-2-1-8(5-7(9)6-15)17-11(18-23)10-12(20-24-19-10)25-4-3-16-13(21)22/h1-2,5,16,23H,3-4H2,(H,17,18)(H,21,22)
InChIKeyBHCOFRNONNEGQK-UHFFFAOYSA-N
XLogP1.50
TPSA156.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 51.50
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid?
The IUPAC name of 2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid (CID 137223204) is 2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid.
What is the SMILES notation for 2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid?
The canonical SMILES for 2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid is N#Cc1cc(/N=C(\NO)c2nonc2SCCNC(=O)O)ccc1F.
What is the InChIKey of 2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid?
The InChIKey is BHCOFRNONNEGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6O4S/c14-9-2-1-8(5-7(9)6-15)17-11(18-23)10-12(20-24-19-10)25-4-3-16-13(21)22/h1-2,5,16,23H,3-4H2,(H,17,18)(H,21,22).
What are the key properties of 2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid?
2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid has a molecular weight of 366.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid is sourced from PubChem (CID 137223204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).