benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate

C17H19N3O2S — CID 168610989

IUPACbenzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCCOc1cccc(C=NN=C(N)SCc2ccccc2)c1O
InChIInChI=1S/C17H19N3O2S/c1-2-22-15-10-6-9-14(16(15)21)11-19-20-17(18)23-12-13-7-4-3-5-8-13/h3-11,21H,2,12H2,1H3,(H2,18,20)
InChIKeyUYKCJRLUXOTMFT-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.37
Rot. Bonds6

About benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168610989) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168610989
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Namebenzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCCOc1cccc(C=NN=C(N)SCc2ccccc2)c1O
InChIInChI=1S/C17H19N3O2S/c1-2-22-15-10-6-9-14(16(15)21)11-19-20-17(18)23-12-13-7-4-3-5-8-13/h3-11,21H,2,12H2,1H3,(H2,18,20)
InChIKeyUYKCJRLUXOTMFT-UHFFFAOYSA-N
XLogP3.37
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613142
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
CID 168611644
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612660
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752
benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate
CID 168611269

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate (CID 168610989) is benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate is CCOc1cccc(C=NN=C(N)SCc2ccccc2)c1O.
What is the InChIKey of benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is UYKCJRLUXOTMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-22-15-10-6-9-14(16(15)21)11-19-20-17(18)23-12-13-7-4-3-5-8-13/h3-11,21H,2,12H2,1H3,(H2,18,20).
What are the key properties of benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 329.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168610989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).