N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide

C17H16N2OS — CID 87707356

IUPACN-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide
SMILESC=CC(=O)NN=C(C)c1cccc(Sc2ccccc2)c1
InChIInChI=1S/C17H16N2OS/c1-3-17(20)19-18-13(2)14-8-7-11-16(12-14)21-15-9-5-4-6-10-15/h3-12H,1H2,2H3,(H,19,20)
InChIKeyXOBAQANWTHWUDT-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.86
Rot. Bonds5

About N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide

N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide (PubChem CID 87707356) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide
PubChem CID87707356
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide
SMILESC=CC(=O)NN=C(C)c1cccc(Sc2ccccc2)c1
InChIInChI=1S/C17H16N2OS/c1-3-17(20)19-18-13(2)14-8-7-11-16(12-14)21-15-9-5-4-6-10-15/h3-12H,1H2,2H3,(H,19,20)
InChIKeyXOBAQANWTHWUDT-UHFFFAOYSA-N
XLogP3.86
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[amino(phenyl)methylidene]amino]prop-2-enamide
CID 69455899
4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid
CID 3074623
3,5-dihydroxy-N-[(E)-1-(3-prop-2-enoxyphenyl)ethylideneamino]benzamide
CID 17126917
N-[(E)-1-phenylethylideneamino]-4-prop-2-enoxybenzamide
CID 6232405
3,5-dihydroxy-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]benzamide
CID 17126860
N,N'-bis[(E)-1-(3-aminophenyl)ethylideneamino]oxamide
CID 19685958
N-[(Z)-1-phenylethylideneamino]cyclopropanecarboxamide
CID 5420065
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497
N-[(E)-1-(3-methylphenyl)ethylideneamino]-2-phenoxyacetamide
CID 19685184
2-hydroxy-N-[1-(3-methylphenyl)ethylideneamino]-2,2-diphenylacetamide
CID 3337584
N-[1-(3-aminophenyl)ethylideneamino]-2-phenylacetamide
CID 968186
3-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 14739701

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide?
The IUPAC name of N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide (CID 87707356) is N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide.
What is the SMILES notation for N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide?
The canonical SMILES for N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide is C=CC(=O)NN=C(C)c1cccc(Sc2ccccc2)c1.
What is the InChIKey of N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide?
The InChIKey is XOBAQANWTHWUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-3-17(20)19-18-13(2)14-8-7-11-16(12-14)21-15-9-5-4-6-10-15/h3-12H,1H2,2H3,(H,19,20).
What are the key properties of N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide?
N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide has a molecular weight of 296.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-phenylsulfanylphenyl)ethylideneamino]prop-2-enamide is sourced from PubChem (CID 87707356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).