3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide

C16H15Cl2NO2S — CID 22679888

IUPAC3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2NO2S/c1-2-20-14-8-11(16(19)22)7-13(18)15(14)21-9-10-3-5-12(17)6-4-10/h3-8H,2,9H2,1H3,(H2,19,22)
InChIKeyPXSAXOQUOHXWGD-UHFFFAOYSA-N
MW356.27 g/mol
LogP4.61
Rot. Bonds6

About 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide

3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide (PubChem CID 22679888) has the molecular formula C16H15Cl2NO2S and a molecular weight of 356.27 g/mol. Its IUPAC name is 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
PubChem CID22679888
Molecular FormulaC16H15Cl2NO2S
Molecular Weight356.27 g/mol
Exact Mass355.02
IUPAC Name3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2NO2S/c1-2-20-14-8-11(16(19)22)7-13(18)15(14)21-9-10-3-5-12(17)6-4-10/h3-8H,2,9H2,1H3,(H2,19,22)
InChIKeyPXSAXOQUOHXWGD-UHFFFAOYSA-N
XLogP4.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 54.61
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

3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 8706924
methyl 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682250
[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 20988973
4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodobenzamide
CID 91682374
3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]benzoyl chloride
CID 91682346
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
3,4,5-triethoxybenzenecarbothioamide
CID 82346489
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide (CID 22679888) is 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide is CCOc1cc(C(N)=S)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide?
The InChIKey is PXSAXOQUOHXWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2S/c1-2-20-14-8-11(16(19)22)7-13(18)15(14)21-9-10-3-5-12(17)6-4-10/h3-8H,2,9H2,1H3,(H2,19,22).
What are the key properties of 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide?
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide has a molecular weight of 356.27 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide is sourced from PubChem (CID 22679888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).