2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide

C7H11N5O4S — CID 154004264

IUPAC2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
SMILESNC(=NO)c1nonc1SCC(=O)NCCO
InChIInChI=1S/C7H11N5O4S/c8-6(10-15)5-7(12-16-11-5)17-3-4(14)9-1-2-13/h13,15H,1-3H2,(H2,8,10)(H,9,14)
InChIKeyJCQZPBGEYVKBMH-UHFFFAOYSA-N
MW261.26 g/mol
LogP-1.64
Rot. Bonds6

About 2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide

2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide (PubChem CID 154004264) has the molecular formula C7H11N5O4S and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
PubChem CID154004264
Molecular FormulaC7H11N5O4S
Molecular Weight261.26 g/mol
Exact Mass261.05
IUPAC Name2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
SMILESNC(=NO)c1nonc1SCC(=O)NCCO
InChIInChI=1S/C7H11N5O4S/c8-6(10-15)5-7(12-16-11-5)17-3-4(14)9-1-2-13/h13,15H,1-3H2,(H2,8,10)(H,9,14)
InChIKeyJCQZPBGEYVKBMH-UHFFFAOYSA-N
XLogP-1.64
TPSA146.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide
CID 142298378
N-[2-[(4-cyano-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl]acetamide;N-[2-[[4-[(E)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 172953642
2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
CID 129260852
2-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxypropyl)acetamide
CID 142298350
N-[2-[[4-[N'-(3-bromo-2-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341909
N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfamoylacetamide
CID 142341885
N-[2-[[4-[N'-(3-bromophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-3-methylsulfonylpropanamide
CID 139520946
N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide
CID 139520949
2-sulfamoyl-N-[2-[[4-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
CID 139520948
4-(3-aminosulfanylpropylamino)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 142416522
3-amino-N-(2-hydroxyethyl)-3-sulfanylidenepropanamide
CID 65416830
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 137359784

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide (CID 154004264) is 2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide is NC(=NO)c1nonc1SCC(=O)NCCO.
What is the InChIKey of 2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is JCQZPBGEYVKBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O4S/c8-6(10-15)5-7(12-16-11-5)17-3-4(14)9-1-2-13/h13,15H,1-3H2,(H2,8,10)(H,9,14).
What are the key properties of 2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide?
2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 261.26 g/mol, XLogP of -1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 154004264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).