N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide

C7H13N5O3S — CID 142416532

IUPACN'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)CCCNc1nonc1/C(N)=N/O
InChIInChI=1S/C7H13N5O3S/c1-16(14)4-2-3-9-7-5(6(8)10-13)11-15-12-7/h13H,2-4H2,1H3,(H2,8,10)(H,9,12)
InChIKeyLWWWMTNBTYUILE-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.66
Rot. Bonds6

About N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide

N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 142416532) has the molecular formula C7H13N5O3S and a molecular weight of 247.28 g/mol. Its IUPAC name is N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID142416532
Molecular FormulaC7H13N5O3S
Molecular Weight247.28 g/mol
Exact Mass247.07
IUPAC NameN'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)CCCNc1nonc1/C(N)=N/O
InChIInChI=1S/C7H13N5O3S/c1-16(14)4-2-3-9-7-5(6(8)10-13)11-15-12-7/h13H,2-4H2,1H3,(H2,8,10)(H,9,12)
InChIKeyLWWWMTNBTYUILE-UHFFFAOYSA-N
XLogP-0.66
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminosulfanylpropylamino)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 142416522
ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 142298399
N'-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 142416542
N'-hydroxy-4-[(1-methylpiperidin-4-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137047037
N'-hydroxy-4-[(methylsulfamoylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 140518115
3-amino-3-hydroxyimino-2,2-dimethyl-N-(3-methylsulfinylpropyl)propanamide
CID 104866162
5-amino-6-(3-methylsulfinylpropylamino)pyridine-2-carboxylic acid
CID 114407985
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-ethyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]acetamide
CID 142298378
6-N-methyl-4-N-(3-methylsulfinylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 113488418

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 142416532) is N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide is CS(=O)CCCNc1nonc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is LWWWMTNBTYUILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O3S/c1-16(14)4-2-3-9-7-5(6(8)10-13)11-15-12-7/h13H,2-4H2,1H3,(H2,8,10)(H,9,12).
What are the key properties of N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 247.28 g/mol, XLogP of -0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 142416532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).