benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate

C20H18N4OS — CID 168612171

IUPACbenzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(Oc2ccccn2)c1)SCc1ccccc1
InChIInChI=1S/C20H18N4OS/c21-20(26-15-16-7-2-1-3-8-16)24-23-14-17-9-6-10-18(13-17)25-19-11-4-5-12-22-19/h1-14H,15H2,(H2,21,24)
InChIKeyBIQBFKRYLZSFET-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.46
Rot. Bonds6

About benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612171) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168612171
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Namebenzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(Oc2ccccn2)c1)SCc1ccccc1
InChIInChI=1S/C20H18N4OS/c21-20(26-15-16-7-2-1-3-8-16)24-23-14-17-9-6-10-18(13-17)25-19-11-4-5-12-22-19/h1-14H,15H2,(H2,21,24)
InChIKeyBIQBFKRYLZSFET-UHFFFAOYSA-N
XLogP4.46
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168613251
benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612034
benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612083
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
(3-pyridin-2-yloxyphenyl)methylidenehydrazine
CID 168530003
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
CID 168612231
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613535
2-[(3-pyrazin-2-yloxyphenyl)methylideneamino]guanidine
CID 168591514
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
CID 168613351

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate (CID 168612171) is benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cccc(Oc2ccccn2)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is BIQBFKRYLZSFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c21-20(26-15-16-7-2-1-3-8-16)24-23-14-17-9-6-10-18(13-17)25-19-11-4-5-12-22-19/h1-14H,15H2,(H2,21,24).
What are the key properties of benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 362.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).