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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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).