2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

C18H20N2O3S — CID 3110461

IUPAC2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)C(C)SCc2ccccc2)ccc1O
InChIInChI=1S/C18H20N2O3S/c1-13(24-12-14-6-4-3-5-7-14)18(22)20-19-11-15-8-9-16(21)17(10-15)23-2/h3-11,13,21H,12H2,1-2H3,(H,20,22)
InChIKeyLSWHEJFFZJSHAK-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.17
Rot. Bonds7

About 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 3110461) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID3110461
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)C(C)SCc2ccccc2)ccc1O
InChIInChI=1S/C18H20N2O3S/c1-13(24-12-14-6-4-3-5-7-14)18(22)20-19-11-15-8-9-16(21)17(10-15)23-2/h3-11,13,21H,12H2,1-2H3,(H,20,22)
InChIKeyLSWHEJFFZJSHAK-UHFFFAOYSA-N
XLogP3.17
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3110453
(2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 7330099
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 135679569
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137172631
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 136914839
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 51087014
N-[(2R)-1-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 136861943
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 137172347
N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 137063527
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 135715705
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
(2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
CID 124535373

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 3110461) is 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(C=NNC(=O)C(C)SCc2ccccc2)ccc1O.
What is the InChIKey of 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is LSWHEJFFZJSHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13(24-12-14-6-4-3-5-7-14)18(22)20-19-11-15-8-9-16(21)17(10-15)23-2/h3-11,13,21H,12H2,1-2H3,(H,20,22).
What are the key properties of 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 344.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 3110461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).