3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide

C15H13Cl2NO2S — CID 20991411

IUPAC3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2NO2S/c1-19-13-5-3-9(15(18)21)6-14(13)20-8-10-2-4-11(16)7-12(10)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyUGDZZUBEBPQCEV-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.22
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide

3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide (PubChem CID 20991411) has the molecular formula C15H13Cl2NO2S and a molecular weight of 342.25 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
PubChem CID20991411
Molecular FormulaC15H13Cl2NO2S
Molecular Weight342.25 g/mol
Exact Mass341.00
IUPAC Name3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2NO2S/c1-19-13-5-3-9(15(18)21)6-14(13)20-8-10-2-4-11(16)7-12(10)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyUGDZZUBEBPQCEV-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-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
CID 102616116
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
CID 102666566
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
4-[(5-amino-2-methoxyphenoxy)methyl]-3-chlorobenzamide
CID 102663136
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
(4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
CID 4031936
(2,4-dichlorophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186183
4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
CID 28552040
[2-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 60878519

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide?
The IUPAC name of 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide (CID 20991411) is 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide?
The InChIKey is UGDZZUBEBPQCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2S/c1-19-13-5-3-9(15(18)21)6-14(13)20-8-10-2-4-11(16)7-12(10)17/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide?
3-[(2,4-dichlorophenyl)methoxy]-4-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 3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 20991411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).