benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate

C23H23N3O2S — CID 168613115

IUPACbenzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
SMILESCOc1ccc(OCc2ccccc2)cc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-27-22-13-12-21(28-16-18-8-4-2-5-9-18)14-20(22)15-25-26-23(24)29-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H2,24,26)
InChIKeyMOBMTNCBHQNLQF-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.86
Rot. Bonds8

About benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168613115) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168613115
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Namebenzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
SMILESCOc1ccc(OCc2ccccc2)cc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C23H23N3O2S/c1-27-22-13-12-21(28-16-18-8-4-2-5-9-18)14-20(22)15-25-26-23(24)29-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H2,24,26)
InChIKeyMOBMTNCBHQNLQF-UHFFFAOYSA-N
XLogP4.86
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.86
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-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612259
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611922
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612332
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840
benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612770
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate (CID 168613115) is benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate is COc1ccc(OCc2ccccc2)cc1C=NN=C(N)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is MOBMTNCBHQNLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-27-22-13-12-21(28-16-18-8-4-2-5-9-18)14-20(22)15-25-26-23(24)29-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H2,24,26).
What are the key properties of benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 405.52 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).