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

C7H11N5O3S — CID 142298378

IUPACN-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide
SMILESCCNC(=O)CSc1nonc1/C(N)=N/O
InChIInChI=1S/C7H11N5O3S/c1-2-9-4(13)3-16-7-5(6(8)10-14)11-15-12-7/h14H,2-3H2,1H3,(H2,8,10)(H,9,13)
InChIKeyFKXBVXCUSKREBK-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.61
Rot. Bonds5

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

N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide (PubChem CID 142298378) has the molecular formula C7H11N5O3S and a molecular weight of 245.26 g/mol. Its IUPAC name is N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide
PubChem CID142298378
Molecular FormulaC7H11N5O3S
Molecular Weight245.26 g/mol
Exact Mass245.06
IUPAC NameN-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide
SMILESCCNC(=O)CSc1nonc1/C(N)=N/O
InChIInChI=1S/C7H11N5O3S/c1-2-9-4(13)3-16-7-5(6(8)10-14)11-15-12-7/h14H,2-3H2,1H3,(H2,8,10)(H,9,13)
InChIKeyFKXBVXCUSKREBK-UHFFFAOYSA-N
XLogP-0.61
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 154004264
2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide
CID 137296270
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
CID 137223131
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'-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 142416542
N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide
CID 136980183
ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054168
N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 39082382
4-amino-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide;hydrate
CID 137272272
N-ethyl-2-[6-(ethylamino)-5-methoxypyrimidin-4-yl]sulfanylacetamide
CID 114235128

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide (CID 142298378) is N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide is CCNC(=O)CSc1nonc1/C(N)=N/O.
What is the InChIKey of N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide?
The InChIKey is FKXBVXCUSKREBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3S/c1-2-9-4(13)3-16-7-5(6(8)10-14)11-15-12-7/h14H,2-3H2,1H3,(H2,8,10)(H,9,13).
What are the key properties of N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide?
N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide has a molecular weight of 245.26 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 142298378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).