benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate

C18H17N5OS — CID 168612229

IUPACbenzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
SMILESCc1nc(-c2cccc(C=NN=C(N)SCc3ccccc3)c2)no1
InChIInChI=1S/C18H17N5OS/c1-13-21-17(23-24-13)16-9-5-8-15(10-16)11-20-22-18(19)25-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,19,22)
InChIKeyMERUUTBYYWLLDL-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.63
Rot. Bonds5

About benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612229) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168612229
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Namebenzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
SMILESCc1nc(-c2cccc(C=NN=C(N)SCc3ccccc3)c2)no1
InChIInChI=1S/C18H17N5OS/c1-13-21-17(23-24-13)16-9-5-8-15(10-16)11-20-22-18(19)25-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,19,22)
InChIKeyMERUUTBYYWLLDL-UHFFFAOYSA-N
XLogP3.63
TPSA89.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate (CID 168612229) is benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate is Cc1nc(-c2cccc(C=NN=C(N)SCc3ccccc3)c2)no1.
What is the InChIKey of benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is MERUUTBYYWLLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-13-21-17(23-24-13)16-9-5-8-15(10-16)11-20-22-18(19)25-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,19,22).
What are the key properties of benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 351.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).