5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid

C18H21NO3S — CID 59052603

IUPAC5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid
SMILESCCOc1ccc(C(=S)NCCCCC(=O)O)c2ccccc12
InChIInChI=1S/C18H21NO3S/c1-2-22-16-11-10-15(13-7-3-4-8-14(13)16)18(23)19-12-6-5-9-17(20)21/h3-4,7-8,10-11H,2,5-6,9,12H2,1H3,(H,19,23)(H,20,21)
InChIKeyMORAOCQROVDIEL-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.76
Rot. Bonds8

About 5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid

5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid (PubChem CID 59052603) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid
PubChem CID59052603
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid
SMILESCCOc1ccc(C(=S)NCCCCC(=O)O)c2ccccc12
InChIInChI=1S/C18H21NO3S/c1-2-22-16-11-10-15(13-7-3-4-8-14(13)16)18(23)19-12-6-5-9-17(20)21/h3-4,7-8,10-11H,2,5-6,9,12H2,1H3,(H,19,23)(H,20,21)
InChIKeyMORAOCQROVDIEL-UHFFFAOYSA-N
XLogP3.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethoxynaphthalen-1-yl)butanoic acid
CID 82263167
4-ethoxynaphthalene-1-carboxamide;fluoromethane
CID 143061073
(4-ethoxynaphthalene-1-carbonyl) 4-ethoxynaphthalene-1-carboxylate
CID 88736257
6-[(4-chloro-2-ethoxybenzoyl)amino]hexanoic acid
CID 120522449
3-[(2-ethoxybenzoyl)amino]propanoic acid
CID 665917
6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid
CID 108890677
6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
CID 108891543
2-(4-propanoylnaphthalen-1-yl)oxyacetic acid
CID 154198459
6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid
CID 5303098
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
4-[(2-ethoxy-3-fluorobenzoyl)amino]butanoic acid
CID 119170570
3-[(2-ethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 102536565

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid?
The IUPAC name of 5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid (CID 59052603) is 5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid?
The canonical SMILES for 5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid is CCOc1ccc(C(=S)NCCCCC(=O)O)c2ccccc12.
What is the InChIKey of 5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid?
The InChIKey is MORAOCQROVDIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-2-22-16-11-10-15(13-7-3-4-8-14(13)16)18(23)19-12-6-5-9-17(20)21/h3-4,7-8,10-11H,2,5-6,9,12H2,1H3,(H,19,23)(H,20,21).
What are the key properties of 5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid?
5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid has a molecular weight of 331.44 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxynaphthalene-1-carbothioyl)amino]pentanoic acid is sourced from PubChem (CID 59052603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).