benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate

C17H18BrN3OS — CID 168611861

IUPACbenzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate
SMILESCc1cc(Br)c(C)c(C=NN=C(N)SCc2ccccc2)c1O
InChIInChI=1S/C17H18BrN3OS/c1-11-8-15(18)12(2)14(16(11)22)9-20-21-17(19)23-10-13-6-4-3-5-7-13/h3-9,22H,10H2,1-2H3,(H2,19,21)
InChIKeyRYFBLAKBRZWKHO-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.35
Rot. Bonds4

About benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168611861) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate
PubChem CID168611861
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Namebenzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate
SMILESCc1cc(Br)c(C)c(C=NN=C(N)SCc2ccccc2)c1O
InChIInChI=1S/C17H18BrN3OS/c1-11-8-15(18)12(2)14(16(11)22)9-20-21-17(19)23-10-13-6-4-3-5-7-13/h3-9,22H,10H2,1-2H3,(H2,19,21)
InChIKeyRYFBLAKBRZWKHO-UHFFFAOYSA-N
XLogP4.35
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.35
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'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
CID 168611244
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(2,6-difluoro-4-iodophenyl)methylideneamino]carbamimidothioate
CID 168611369
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
CID 168613228
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate (CID 168611861) is benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate is Cc1cc(Br)c(C)c(C=NN=C(N)SCc2ccccc2)c1O.
What is the InChIKey of benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is RYFBLAKBRZWKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c1-11-8-15(18)12(2)14(16(11)22)9-20-21-17(19)23-10-13-6-4-3-5-7-13/h3-9,22H,10H2,1-2H3,(H2,19,21).
What are the key properties of benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 392.32 g/mol, XLogP of 4.35, 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-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).