4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide

C15H13Cl2NO2S — CID 60801267

IUPAC4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C15H13Cl2NO2S/c16-12-2-1-3-13(17)14(12)20-9-8-19-11-6-4-10(5-7-11)15(18)21/h1-7H,8-9H2,(H2,18,21)
InChIKeyPLGMELCZDMZUOP-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.09
Rot. Bonds6

About 4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide

4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide (PubChem CID 60801267) has the molecular formula C15H13Cl2NO2S and a molecular weight of 342.25 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide
PubChem CID60801267
Molecular FormulaC15H13Cl2NO2S
Molecular Weight342.25 g/mol
Exact Mass341.00
IUPAC Name4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C15H13Cl2NO2S/c16-12-2-1-3-13(17)14(12)20-9-8-19-11-6-4-10(5-7-11)15(18)21/h1-7H,8-9H2,(H2,18,21)
InChIKeyPLGMELCZDMZUOP-UHFFFAOYSA-N
XLogP4.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.09
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

4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 82718053
3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20989285
3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
4-[2-(2-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 43290949
1-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]tetrazole
CID 18079355
4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
CID 43291028
2-(2,6-dichlorophenoxy)ethyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884828
2-(4-carbamothioylphenoxy)-N-(2-chlorophenyl)acetamide
CID 28547111
3-chloro-2-(3-phenoxypropoxy)aniline
CID 107715829
4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647307
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide (CID 60801267) is 4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCOc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is PLGMELCZDMZUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2S/c16-12-2-1-3-13(17)14(12)20-9-8-19-11-6-4-10(5-7-11)15(18)21/h1-7H,8-9H2,(H2,18,21).
What are the key properties of 4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide?
4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 342.25 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 60801267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).