benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

C22H19BrFN3OS — CID 168611640

IUPACbenzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(OCc2cc(F)ccc2Br)cc1)SCc1ccccc1
InChIInChI=1S/C22H19BrFN3OS/c23-21-11-8-19(24)12-18(21)14-28-20-9-6-16(7-10-20)13-26-27-22(25)29-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,25,27)
InChIKeyOXYBKNYDGVMIAY-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.75
Rot. Bonds7

About benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611640) has the molecular formula C22H19BrFN3OS and a molecular weight of 472.38 g/mol. Its IUPAC name is benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168611640
Molecular FormulaC22H19BrFN3OS
Molecular Weight472.38 g/mol
Exact Mass471.04
IUPAC Namebenzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(OCc2cc(F)ccc2Br)cc1)SCc1ccccc1
InChIInChI=1S/C22H19BrFN3OS/c23-21-11-8-19(24)12-18(21)14-28-20-9-6-16(7-10-20)13-26-27-22(25)29-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,25,27)
InChIKeyOXYBKNYDGVMIAY-UHFFFAOYSA-N
XLogP5.75
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611922
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 91970358
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611686
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184
benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate
CID 168613705
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (CID 168611640) is benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(OCc2cc(F)ccc2Br)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is OXYBKNYDGVMIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3OS/c23-21-11-8-19(24)12-18(21)14-28-20-9-6-16(7-10-20)13-26-27-22(25)29-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,25,27).
What are the key properties of benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 472.38 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).