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

C10H9ClN4O2S — CID 141475064

IUPACN'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide
SMILESCSc1nonc1/C(=N/c1cccc(Cl)c1)NO
InChIInChI=1S/C10H9ClN4O2S/c1-18-10-8(14-17-15-10)9(13-16)12-7-4-2-3-6(11)5-7/h2-5,16H,1H3,(H,12,13)
InChIKeyRXKYEMSKYMYBEC-UHFFFAOYSA-N
MW284.73 g/mol
LogP2.50
Rot. Bonds3

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

N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 141475064) has the molecular formula C10H9ClN4O2S and a molecular weight of 284.73 g/mol. Its IUPAC name is N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide
PubChem CID141475064
Molecular FormulaC10H9ClN4O2S
Molecular Weight284.73 g/mol
Exact Mass284.01
IUPAC NameN'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide
SMILESCSc1nonc1/C(=N/c1cccc(Cl)c1)NO
InChIInChI=1S/C10H9ClN4O2S/c1-18-10-8(14-17-15-10)9(13-16)12-7-4-2-3-6(11)5-7/h2-5,16H,1H3,(H,12,13)
InChIKeyRXKYEMSKYMYBEC-UHFFFAOYSA-N
XLogP2.50
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.73
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]-2-sulfinamoylacetamide
CID 142342011
2-[4-[N'-(3-chlorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]benzamide
CID 136600074
4-amino-N'-(3,5-dichlorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135510786
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064
methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
CID 137359768
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137223177
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159553360
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-methoxyphenoxy)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581877
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137217301
N'-(3-bromo-4-fluorophenyl)-4-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138737781
N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137360081

Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide (CID 141475064) is N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide is CSc1nonc1/C(=N/c1cccc(Cl)c1)NO.
What is the InChIKey of N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is RXKYEMSKYMYBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2S/c1-18-10-8(14-17-15-10)9(13-16)12-7-4-2-3-6(11)5-7/h2-5,16H,1H3,(H,12,13).
What are the key properties of N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 284.73 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 141475064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).