2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea

C14H15FN6O3S — CID 137297500

IUPAC2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea
SMILESNC(=O)NCCSc1nonc1/C(=N/C1Cc2c(F)cccc21)NO
InChIInChI=1S/C14H15FN6O3S/c15-9-3-1-2-7-8(9)6-10(7)18-12(19-23)11-13(21-24-20-11)25-5-4-17-14(16)22/h1-3,10,23H,4-6H2,(H,18,19)(H3,16,17,22)
InChIKeyONGVKPDIMCLPGC-UHFFFAOYSA-N
MW366.38 g/mol
LogP0.99
Rot. Bonds6

About 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea

2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea (PubChem CID 137297500) has the molecular formula C14H15FN6O3S and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea.

Molecular Properties

Compound Name2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea
PubChem CID137297500
Molecular FormulaC14H15FN6O3S
Molecular Weight366.38 g/mol
Exact Mass366.09
IUPAC Name2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea
SMILESNC(=O)NCCSc1nonc1/C(=N/C1Cc2c(F)cccc21)NO
InChIInChI=1S/C14H15FN6O3S/c15-9-3-1-2-7-8(9)6-10(7)18-12(19-23)11-13(21-24-20-11)25-5-4-17-14(16)22/h1-3,10,23H,4-6H2,(H,18,19)(H3,16,17,22)
InChIKeyONGVKPDIMCLPGC-UHFFFAOYSA-N
XLogP0.99
TPSA138.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 50.99
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea with MolForge

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Related Compounds

N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 160771433
4-[(2,3-dihydroxy-2-methylpropyl)amino]-N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297476
N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137297237
2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137297481
N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 137223255
2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
CID 137223204
N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 166855188
4-(azetidin-3-ylsulfanyl)-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297232
N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341909
2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 166855179
N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide
CID 142342011
N-[2-[[4-[N'-[3-(difluoromethyl)-4-fluorophenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-fluoroazetidine-3-carboxamide
CID 139521241

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea?
The IUPAC name of 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea (CID 137297500) is 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea.
What is the SMILES notation for 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea?
The canonical SMILES for 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea is NC(=O)NCCSc1nonc1/C(=N/C1Cc2c(F)cccc21)NO.
What is the InChIKey of 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea?
The InChIKey is ONGVKPDIMCLPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6O3S/c15-9-3-1-2-7-8(9)6-10(7)18-12(19-23)11-13(21-24-20-11)25-5-4-17-14(16)22/h1-3,10,23H,4-6H2,(H,18,19)(H3,16,17,22).
What are the key properties of 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea?
2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea has a molecular weight of 366.38 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylurea is sourced from PubChem (CID 137297500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).