ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide

C8H18N6O4S — CID 142298399

IUPACethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCC.C[C@@H](CNc1nonc1/C(N)=N/O)OS(N)=O
InChIInChI=1S/C6H12N6O4S.C2H6/c1-3(15-17(8)14)2-9-6-4(5(7)10-13)11-16-12-6;1-2/h3,13H,2,8H2,1H3,(H2,7,10)(H,9,12);1-2H3/t3-,17?;/m0./s1
InChIKeyAACAGAMUTWILLS-YGNXNPITSA-N
MW294.34 g/mol
LogP-0.46
Rot. Bonds6

About ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide

ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 142298399) has the molecular formula C8H18N6O4S and a molecular weight of 294.34 g/mol. Its IUPAC name is ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Nameethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID142298399
Molecular FormulaC8H18N6O4S
Molecular Weight294.34 g/mol
Exact Mass294.11
IUPAC Nameethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCC.C[C@@H](CNc1nonc1/C(N)=N/O)OS(N)=O
InChIInChI=1S/C6H12N6O4S.C2H6/c1-3(15-17(8)14)2-9-6-4(5(7)10-13)11-16-12-6;1-2/h3,13H,2,8H2,1H3,(H2,7,10)(H,9,12);1-2H3/t3-,17?;/m0./s1
InChIKeyAACAGAMUTWILLS-YGNXNPITSA-N
XLogP-0.46
TPSA161.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 5-0.46
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'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 142416532
N'-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 142416542
4-(3-aminosulfanylpropylamino)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 142416522
N-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide
CID 142298378
2-amino-3-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanamide
CID 137296270
4-amino-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide;hydrate
CID 137272272
N'-hydroxy-4-[[4-(piperazin-1-ylmethyl)phenyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 140510666
N'-hydroxy-4-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 166835400
N'-hydroxy-4-[(methylsulfamoylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 140518115
2-[[4-(N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 154004264
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
3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine
CID 102100574

Frequently Asked Questions

What is the IUPAC name of ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide (CID 142298399) is ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide is CC.C[C@@H](CNc1nonc1/C(N)=N/O)OS(N)=O.
What is the InChIKey of ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is AACAGAMUTWILLS-YGNXNPITSA-N. The full InChI is InChI=1S/C6H12N6O4S.C2H6/c1-3(15-17(8)14)2-9-6-4(5(7)10-13)11-16-12-6;1-2/h3,13H,2,8H2,1H3,(H2,7,10)(H,9,12);1-2H3/t3-,17?;/m0./s1.
What are the key properties of ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide?
ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 294.34 g/mol, XLogP of -0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 142298399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).