benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate

C20H17BrN4OS — CID 168613251

IUPACbenzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(Oc2ccc(Br)cn2)c1)SCc1ccccc1
InChIInChI=1S/C20H17BrN4OS/c21-17-9-10-19(23-13-17)26-18-8-4-7-16(11-18)12-24-25-20(22)27-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,22,25)
InChIKeyIOPIYDGLLAXXAN-UHFFFAOYSA-N
MW441.35 g/mol
LogP5.22
Rot. Bonds6

About benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613251) has the molecular formula C20H17BrN4OS and a molecular weight of 441.35 g/mol. Its IUPAC name is benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168613251
Molecular FormulaC20H17BrN4OS
Molecular Weight441.35 g/mol
Exact Mass440.03
IUPAC Namebenzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(Oc2ccc(Br)cn2)c1)SCc1ccccc1
InChIInChI=1S/C20H17BrN4OS/c21-17-9-10-19(23-13-17)26-18-8-4-7-16(11-18)12-24-25-20(22)27-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,22,25)
InChIKeyIOPIYDGLLAXXAN-UHFFFAOYSA-N
XLogP5.22
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.22
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'}

Analyze benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612034
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611922
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
CID 168612231
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[(3-bromo-4-prop-2-ynoxyphenyl)methylideneamino]carbamimidothioate
CID 168612390

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate (CID 168613251) is benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cccc(Oc2ccc(Br)cn2)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is IOPIYDGLLAXXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4OS/c21-17-9-10-19(23-13-17)26-18-8-4-7-16(11-18)12-24-25-20(22)27-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,22,25).
What are the key properties of benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 441.35 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).