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

C22H19BrFN3OS — CID 168612630

IUPACbenzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Br)ccc1OCc1ccc(F)cc1)SCc1ccccc1
InChIInChI=1S/C22H19BrFN3OS/c23-19-8-11-21(28-14-16-6-9-20(24)10-7-16)18(12-19)13-26-27-22(25)29-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,25,27)
InChIKeyYCZONRLEJBWXMD-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.75
Rot. Bonds7

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

benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612630) has the molecular formula C22H19BrFN3OS and a molecular weight of 472.38 g/mol. Its IUPAC name is benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168612630
Molecular FormulaC22H19BrFN3OS
Molecular Weight472.38 g/mol
Exact Mass471.04
IUPAC Namebenzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Br)ccc1OCc1ccc(F)cc1)SCc1ccccc1
InChIInChI=1S/C22H19BrFN3OS/c23-19-8-11-21(28-14-16-6-9-20(24)10-7-16)18(12-19)13-26-27-22(25)29-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,25,27)
InChIKeyYCZONRLEJBWXMD-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

2-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]guanidine
CID 16728610
benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611611
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612266
benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612890
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613022
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
(NZ)-N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 5407965
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (CID 168612630) is benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(Br)ccc1OCc1ccc(F)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is YCZONRLEJBWXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3OS/c23-19-8-11-21(28-14-16-6-9-20(24)10-7-16)18(12-19)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'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[5-bromo-2-[(4-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'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).