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

C21H20N4OS — CID 168612034

IUPACbenzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(OCc2ccccn2)c1)SCc1ccccc1
InChIInChI=1S/C21H20N4OS/c22-21(27-16-17-7-2-1-3-8-17)25-24-14-18-9-6-11-20(13-18)26-15-19-10-4-5-12-23-19/h1-14H,15-16H2,(H2,22,25)
InChIKeyOZJDMZALZLWQOB-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.24
Rot. Bonds7

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

benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612034) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate
PubChem CID168612034
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Namebenzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(OCc2ccccn2)c1)SCc1ccccc1
InChIInChI=1S/C21H20N4OS/c22-21(27-16-17-7-2-1-3-8-17)25-24-14-18-9-6-11-20(13-18)26-15-19-10-4-5-12-23-19/h1-14H,15-16H2,(H2,22,25)
InChIKeyOZJDMZALZLWQOB-UHFFFAOYSA-N
XLogP4.24
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.24
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-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612171
benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612083
benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168613251
benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611922
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612770
(NZ)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 29021936
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
CID 168612231
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate (CID 168612034) is benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cccc(OCc2ccccn2)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is OZJDMZALZLWQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c22-21(27-16-17-7-2-1-3-8-17)25-24-14-18-9-6-11-20(13-18)26-15-19-10-4-5-12-23-19/h1-14H,15-16H2,(H2,22,25).
What are the key properties of benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 376.49 g/mol, XLogP of 4.24, 7 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-ylmethoxy)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).