[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate

C10H10ClN5OS — CID 77060292

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C10H10ClN5OS/c11-7-3-1-6(2-4-7)9-14-8(17-16-9)5-18-10(12)15-13/h1-4H,5,13H2,(H2,12,15)
InChIKeyOECTYOQYPRIQGA-UHFFFAOYSA-N
MW283.74 g/mol
LogP1.81
Rot. Bonds3

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate (PubChem CID 77060292) has the molecular formula C10H10ClN5OS and a molecular weight of 283.74 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate
PubChem CID77060292
Molecular FormulaC10H10ClN5OS
Molecular Weight283.74 g/mol
Exact Mass283.03
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C10H10ClN5OS/c11-7-3-1-6(2-4-7)9-14-8(17-16-9)5-18-10(12)15-13/h1-4H,5,13H2,(H2,12,15)
InChIKeyOECTYOQYPRIQGA-UHFFFAOYSA-N
XLogP1.81
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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

2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111111928
2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
3-(4-chlorophenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8515136
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
CID 66231056
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671445
1-tert-butyl-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111809572
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-2-amine
CID 43249825
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191177
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate (CID 77060292) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate is NN=C(N)SCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate?
The InChIKey is OECTYOQYPRIQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5OS/c11-7-3-1-6(2-4-7)9-14-8(17-16-9)5-18-10(12)15-13/h1-4H,5,13H2,(H2,12,15).
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate has a molecular weight of 283.74 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).