2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide

C20H24N2O4S — CID 3110453

IUPAC2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)C(C)SCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C20H24N2O4S/c1-14(27-13-15-8-6-5-7-9-15)20(23)22-21-12-16-10-17(24-2)19(26-4)18(11-16)25-3/h5-12,14H,13H2,1-4H3,(H,22,23)
InChIKeyGQFNZVAIACZLKB-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.48
Rot. Bonds9

About 2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide

2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide (PubChem CID 3110453) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
PubChem CID3110453
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)C(C)SCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C20H24N2O4S/c1-14(27-13-15-8-6-5-7-9-15)20(23)22-21-12-16-10-17(24-2)19(26-4)18(11-16)25-3/h5-12,14H,13H2,1-4H3,(H,22,23)
InChIKeyGQFNZVAIACZLKB-UHFFFAOYSA-N
XLogP3.48
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 3110461
(2S)-2-benzylsulfanyl-N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
CID 124535373
2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
CID 3110478
(2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 7330099
2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 134110411
4-(phenylsulfanylmethyl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6182801
N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 3813231
2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
CID 3110500
N-(2-phenylethyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 6260731
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylbutanamide
CID 9396743

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide (CID 3110453) is 2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide is COc1cc(C=NNC(=O)C(C)SCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is GQFNZVAIACZLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-14(27-13-15-8-6-5-7-9-15)20(23)22-21-12-16-10-17(24-2)19(26-4)18(11-16)25-3/h5-12,14H,13H2,1-4H3,(H,22,23).
What are the key properties of 2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide?
2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 388.49 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 3110453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).