N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide

C21H20N2O4S — CID 87641341

IUPACN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide
SMILESCOc1ccc2ccccc2c1C(=O)NCCOc1ccc(C(=S)NO)cc1
InChIInChI=1S/C21H20N2O4S/c1-26-18-11-8-14-4-2-3-5-17(14)19(18)20(24)22-12-13-27-16-9-6-15(7-10-16)21(28)23-25/h2-11,25H,12-13H2,1H3,(H,22,24)(H,23,28)
InChIKeyXOBXDYPYSGZPSZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.31
Rot. Bonds7

About N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide

N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide (PubChem CID 87641341) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide
PubChem CID87641341
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide
SMILESCOc1ccc2ccccc2c1C(=O)NCCOc1ccc(C(=S)NO)cc1
InChIInChI=1S/C21H20N2O4S/c1-26-18-11-8-14-4-2-3-5-17(14)19(18)20(24)22-12-13-27-16-9-6-15(7-10-16)21(28)23-25/h2-11,25H,12-13H2,1H3,(H,22,24)(H,23,28)
InChIKeyXOBXDYPYSGZPSZ-UHFFFAOYSA-N
XLogP3.31
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-4-methoxynaphthalene-2-carboxamide
CID 11164885
(E)-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 87640882
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzothiophene-2-carboxamide
CID 87641192
4-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]quinoline-2-carboxamide
CID 87641535
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
CID 87641117
N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-4-methoxyquinoline-2-carboxamide
CID 11417658
3-fluoro-4-methoxy-N-(2-naphthalen-2-yloxyethyl)benzamide
CID 26976673
3,4-difluoro-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]benzamide
CID 87640488
6-methoxy-N-(2-phenoxyethyl)naphthalene-2-carboxamide
CID 5302937
4-methoxy-3-methyl-N-(2-phenoxyethyl)benzamide
CID 100543454
4-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 2292601
N-[2-(4-ethoxyphenoxy)ethyl]naphthalene-2-carboxamide
CID 9022506

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide?
The IUPAC name of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide (CID 87641341) is N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide?
The canonical SMILES for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide is COc1ccc2ccccc2c1C(=O)NCCOc1ccc(C(=S)NO)cc1.
What is the InChIKey of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide?
The InChIKey is XOBXDYPYSGZPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-26-18-11-8-14-4-2-3-5-17(14)19(18)20(24)22-12-13-27-16-9-6-15(7-10-16)21(28)23-25/h2-11,25H,12-13H2,1H3,(H,22,24)(H,23,28).
What are the key properties of N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide?
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-2-methoxynaphthalene-1-carboxamide is sourced from PubChem (CID 87641341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).