benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate

C17H15N5OS — CID 168612231

IUPACbenzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(-c2ncon2)c1)SCc1ccccc1
InChIInChI=1S/C17H15N5OS/c18-17(24-11-13-5-2-1-3-6-13)21-20-10-14-7-4-8-15(9-14)16-19-12-23-22-16/h1-10,12H,11H2,(H2,18,21)
InChIKeyVGRMKUDJJVZBTC-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.32
Rot. Bonds5

About benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612231) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168612231
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Namebenzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(-c2ncon2)c1)SCc1ccccc1
InChIInChI=1S/C17H15N5OS/c18-17(24-11-13-5-2-1-3-6-13)21-20-10-14-7-4-8-15(9-14)16-19-12-23-22-16/h1-10,12H,11H2,(H2,18,21)
InChIKeyVGRMKUDJJVZBTC-UHFFFAOYSA-N
XLogP3.32
TPSA89.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
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

benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
CID 168612229
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612171
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612083
benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612034
benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613535
[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea
CID 168535172
benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
CID 168613351
benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate
CID 168613145
benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168613251
N-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]aniline
CID 169382687

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate (CID 168612231) is benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cccc(-c2ncon2)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is VGRMKUDJJVZBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c18-17(24-11-13-5-2-1-3-6-13)21-20-10-14-7-4-8-15(9-14)16-19-12-23-22-16/h1-10,12H,11H2,(H2,18,21).
What are the key properties of benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 337.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).