benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate

C23H22BrN3O2S — CID 168611922

IUPACbenzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1COc1cccc(Br)c1
InChIInChI=1S/C23H22BrN3O2S/c1-28-22-11-10-18(12-19(22)15-29-21-9-5-8-20(24)13-21)14-26-27-23(25)30-16-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H2,25,27)
InChIKeyBZGYRGQFZJTPFX-UHFFFAOYSA-N
MW484.42 g/mol
LogP5.62
Rot. Bonds8

About benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate (PubChem CID 168611922) has the molecular formula C23H22BrN3O2S and a molecular weight of 484.42 g/mol. Its IUPAC name is benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
PubChem CID168611922
Molecular FormulaC23H22BrN3O2S
Molecular Weight484.42 g/mol
Exact Mass483.06
IUPAC Namebenzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=NN=C(N)SCc2ccccc2)cc1COc1cccc(Br)c1
InChIInChI=1S/C23H22BrN3O2S/c1-28-22-11-10-18(12-19(22)15-29-21-9-5-8-20(24)13-21)14-26-27-23(25)30-16-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H2,25,27)
InChIKeyBZGYRGQFZJTPFX-UHFFFAOYSA-N
XLogP5.62
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 55.62
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-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611953
benzyl N'-[[4-methoxy-3-(quinolin-7-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612770
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168613195
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612083
benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612049
benzyl N'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612034
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611640

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate (CID 168611922) is benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate is COc1ccc(C=NN=C(N)SCc2ccccc2)cc1COc1cccc(Br)c1.
What is the InChIKey of benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate?
The InChIKey is BZGYRGQFZJTPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O2S/c1-28-22-11-10-18(12-19(22)15-29-21-9-5-8-20(24)13-21)14-26-27-23(25)30-16-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H2,25,27).
What are the key properties of benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate has a molecular weight of 484.42 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).