N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane

C35H36N4O3S — CID 172984079

IUPACN-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane
SMILESC.C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc2ccccc2c1O.CC(=S)N/N=C(\C)c1ccc2ccccc2c1O
InChIInChI=1S/C20H18N2O2.C14H14N2OS.CH4/c1-13-7-9-16(10-8-13)20(24)22-21-14(2)17-12-11-15-5-3-4-6-18(15)19(17)23;1-9(15-16-10(2)18)12-8-7-11-5-3-4-6-13(11)14(12)17;/h3-12,23H,1-2H3,(H,22,24);3-8,17H,1-2H3,(H,16,18);1H4/b21-14+;15-9+;
InChIKeyDETJSYIVIBSODJ-BEBCJHEASA-N
MW592.77 g/mol
LogP7.85
Rot. Bonds5

About N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane

N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane (PubChem CID 172984079) has the molecular formula C35H36N4O3S and a molecular weight of 592.77 g/mol. Its IUPAC name is N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane.

Molecular Properties

Compound NameN-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane
PubChem CID172984079
Molecular FormulaC35H36N4O3S
Molecular Weight592.77 g/mol
Exact Mass592.25
IUPAC NameN-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane
SMILESC.C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc2ccccc2c1O.CC(=S)N/N=C(\C)c1ccc2ccccc2c1O
InChIInChI=1S/C20H18N2O2.C14H14N2OS.CH4/c1-13-7-9-16(10-8-13)20(24)22-21-14(2)17-12-11-15-5-3-4-6-18(15)19(17)23;1-9(15-16-10(2)18)12-8-7-11-5-3-4-6-13(11)14(12)17;/h3-12,23H,1-2H3,(H,22,24);3-8,17H,1-2H3,(H,16,18);1H4/b21-14+;15-9+;
InChIKeyDETJSYIVIBSODJ-BEBCJHEASA-N
XLogP7.85
TPSA106.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
CID 135673825
2-hydroxy-N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
CID 135887717
N'-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-N-(4-methylphenyl)oxamide
CID 135574728
1-(1-hydroxynaphthalen-2-yl)-3-(4-methylphenyl)propane-1,3-dione
CID 939829
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
CID 4038488
N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]hexanamide
CID 135601125
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 136661545
N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-5-(phenoxymethyl)furan-2-carboxamide
CID 135725831
2-(C,N-dimethylcarbonimidoyl)naphthalen-1-ol
CID 135790005
3,5-dihydroxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 5406605
N-[(E)-1-(2-hydroxyphenyl)propylideneamino]-4-methylbenzamide
CID 135716964
4-amino-N-[(Z)-1-(2,4-dimethylphenyl)ethylideneamino]benzamide
CID 9070567

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane?
The IUPAC name of N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane (CID 172984079) is N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane.
What is the SMILES notation for N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane?
The canonical SMILES for N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane is C.C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc2ccccc2c1O.CC(=S)N/N=C(\C)c1ccc2ccccc2c1O.
What is the InChIKey of N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane?
The InChIKey is DETJSYIVIBSODJ-BEBCJHEASA-N. The full InChI is InChI=1S/C20H18N2O2.C14H14N2OS.CH4/c1-13-7-9-16(10-8-13)20(24)22-21-14(2)17-12-11-15-5-3-4-6-18(15)19(17)23;1-9(15-16-10(2)18)12-8-7-11-5-3-4-6-13(11)14(12)17;/h3-12,23H,1-2H3,(H,22,24);3-8,17H,1-2H3,(H,16,18);1H4/b21-14+;15-9+;.
What are the key properties of N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane?
N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane has a molecular weight of 592.77 g/mol, XLogP of 7.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane is sourced from PubChem (CID 172984079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).