4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide

C9H7ClFN5OS — CID 139507077

IUPAC4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide
SMILESNc1nsnc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C9H7ClFN5OS/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
InChIKeyLAJOSGJDKBOQEX-UHFFFAOYSA-N
MW287.71 g/mol
LogP1.97
Rot. Bonds2

About 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide

4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide (PubChem CID 139507077) has the molecular formula C9H7ClFN5OS and a molecular weight of 287.71 g/mol. Its IUPAC name is 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide
PubChem CID139507077
Molecular FormulaC9H7ClFN5OS
Molecular Weight287.71 g/mol
Exact Mass287.00
IUPAC Name4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide
SMILESNc1nsnc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C9H7ClFN5OS/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
InChIKeyLAJOSGJDKBOQEX-UHFFFAOYSA-N
XLogP1.97
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 51.97
H-Bond Donors ≤ 53
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

5-chloro-N'-(3-chloro-4-fluorophenyl)-N-hydroxythiophene-2-carboximidamide
CID 166626418
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507149
4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139507073
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate
CID 11977608
4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507107
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270
methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
CID 137359768
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
CID 122687206
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581924
N'-(4-fluoro-3-methylphenyl)-N-hydroxy-4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 160779501
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306227

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide (CID 139507077) is 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide is Nc1nsnc1/C(=N/c1ccc(F)c(Cl)c1)NO.
What is the InChIKey of 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide?
The InChIKey is LAJOSGJDKBOQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN5OS/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14).
What are the key properties of 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide?
4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide has a molecular weight of 287.71 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide is sourced from PubChem (CID 139507077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).