4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide

C15H13Cl2NO2S — CID 106789156

IUPAC4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(COc2cc(Cl)cc(Cl)c2)ccc1C(N)=S
InChIInChI=1S/C15H13Cl2NO2S/c1-19-14-4-9(2-3-13(14)15(18)21)8-20-12-6-10(16)5-11(17)7-12/h2-7H,8H2,1H3,(H2,18,21)
InChIKeySRLFGVVXCCLOIF-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.22
Rot. Bonds5

About 4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide

4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106789156) has the molecular formula C15H13Cl2NO2S and a molecular weight of 342.25 g/mol. Its IUPAC name is 4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide
PubChem CID106789156
Molecular FormulaC15H13Cl2NO2S
Molecular Weight342.25 g/mol
Exact Mass341.00
IUPAC Name4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(COc2cc(Cl)cc(Cl)c2)ccc1C(N)=S
InChIInChI=1S/C15H13Cl2NO2S/c1-19-14-4-9(2-3-13(14)15(18)21)8-20-12-6-10(16)5-11(17)7-12/h2-7H,8H2,1H3,(H2,18,21)
InChIKeySRLFGVVXCCLOIF-UHFFFAOYSA-N
XLogP4.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789213
[4-[(3,5-dichlorophenoxy)methyl]-2-methoxyphenyl]methanamine
CID 106786294
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide
CID 43621951
4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789188
4-[(4-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789204
4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789221
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
CID 62494579
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 106789100
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide (CID 106789156) is 4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide is COc1cc(COc2cc(Cl)cc(Cl)c2)ccc1C(N)=S.
What is the InChIKey of 4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is SRLFGVVXCCLOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2S/c1-19-14-4-9(2-3-13(14)15(18)21)8-20-12-6-10(16)5-11(17)7-12/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 342.25 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106789156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).