benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate

C15H12BrCl2N3S — CID 168613228

IUPACbenzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Cl)cc(Br)c1Cl)SCc1ccccc1
InChIInChI=1S/C15H12BrCl2N3S/c16-13-7-12(17)6-11(14(13)18)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21)
InChIKeyJYDBQFDIZHRKBT-UHFFFAOYSA-N
MW417.16 g/mol
LogP5.34
Rot. Bonds4

About benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168613228) has the molecular formula C15H12BrCl2N3S and a molecular weight of 417.16 g/mol. Its IUPAC name is benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
PubChem CID168613228
Molecular FormulaC15H12BrCl2N3S
Molecular Weight417.16 g/mol
Exact Mass414.93
IUPAC Namebenzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Cl)cc(Br)c1Cl)SCc1ccccc1
InChIInChI=1S/C15H12BrCl2N3S/c16-13-7-12(17)6-11(14(13)18)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21)
InChIKeyJYDBQFDIZHRKBT-UHFFFAOYSA-N
XLogP5.34
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.16
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[(6-chloroquinolin-8-yl)methylideneamino]carbamimidothioate
CID 168613286
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
CID 168612172
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate
CID 168613705

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate (CID 168613228) is benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(Cl)cc(Br)c1Cl)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is JYDBQFDIZHRKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2N3S/c16-13-7-12(17)6-11(14(13)18)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21).
What are the key properties of benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 417.16 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).