benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate

C15H14BrN3OS — CID 168600608

IUPACbenzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Br)ccc1O)SCc1ccccc1
InChIInChI=1S/C15H14BrN3OS/c16-13-6-7-14(20)12(8-13)9-18-19-15(17)21-10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H2,17,19)
InChIKeyRXYBMUZGKYNMBU-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.74
Rot. Bonds4

About benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168600608) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168600608
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Namebenzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Br)ccc1O)SCc1ccccc1
InChIInChI=1S/C15H14BrN3OS/c16-13-6-7-14(20)12(8-13)9-18-19-15(17)21-10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H2,17,19)
InChIKeyRXYBMUZGKYNMBU-UHFFFAOYSA-N
XLogP3.74
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
CID 168611833
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612890
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
CID 168613228
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate
CID 168613705
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate (CID 168600608) is benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(Br)ccc1O)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is RXYBMUZGKYNMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c16-13-6-7-14(20)12(8-13)9-18-19-15(17)21-10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H2,17,19).
What are the key properties of benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 364.27 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168600608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).