2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide

C19H15Cl2NO2S — CID 22687058

IUPAC2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide
SMILESNC(=S)c1c(OCCOc2cc(Cl)ccc2Cl)ccc2ccccc12
InChIInChI=1S/C19H15Cl2NO2S/c20-13-6-7-15(21)17(11-13)24-10-9-23-16-8-5-12-3-1-2-4-14(12)18(16)19(22)25/h1-8,11H,9-10H2,(H2,22,25)
InChIKeyXLNBUKOBBOXUDK-UHFFFAOYSA-N
MW392.31 g/mol
LogP5.24
Rot. Bonds6

About 2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide

2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide (PubChem CID 22687058) has the molecular formula C19H15Cl2NO2S and a molecular weight of 392.31 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide
PubChem CID22687058
Molecular FormulaC19H15Cl2NO2S
Molecular Weight392.31 g/mol
Exact Mass391.02
IUPAC Name2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide
SMILESNC(=S)c1c(OCCOc2cc(Cl)ccc2Cl)ccc2ccccc12
InChIInChI=1S/C19H15Cl2NO2S/c20-13-6-7-15(21)17(11-13)24-10-9-23-16-8-5-12-3-1-2-4-14(12)18(16)19(22)25/h1-8,11H,9-10H2,(H2,22,25)
InChIKeyXLNBUKOBBOXUDK-UHFFFAOYSA-N
XLogP5.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 55.24
H-Bond Donors ≤ 51
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

2-[2-(2,4-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22680823
2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22681366
2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 20986366
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22684330
5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20993126
1,4-dichloro-2-(2-phenylsulfanylethoxy)benzene
CID 78910752
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
2-[2-(2,5-dichlorophenoxy)ethoxy]-5-methylaniline
CID 39452114
[3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine
CID 22682500
2-(2,5-dichlorophenoxy)-N-naphthalen-1-ylacetamide
CID 19167989
1,4-dichloro-2-(4-phenylbutoxy)benzene
CID 114334883
5-(2,5-dichlorophenoxy)-N'-hydroxypentanimidamide
CID 109374706

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide?
The IUPAC name of 2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide (CID 22687058) is 2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide.
What is the SMILES notation for 2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide?
The canonical SMILES for 2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide is NC(=S)c1c(OCCOc2cc(Cl)ccc2Cl)ccc2ccccc12.
What is the InChIKey of 2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide?
The InChIKey is XLNBUKOBBOXUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO2S/c20-13-6-7-15(21)17(11-13)24-10-9-23-16-8-5-12-3-1-2-4-14(12)18(16)19(22)25/h1-8,11H,9-10H2,(H2,22,25).
What are the key properties of 2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide?
2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide has a molecular weight of 392.31 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide is sourced from PubChem (CID 22687058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).