4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide

C16H15Cl2NO2S — CID 20988291

IUPAC4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2NO2S/c1-2-20-15-8-11(16(19)22)4-6-14(15)21-9-10-3-5-12(17)13(18)7-10/h3-8H,2,9H2,1H3,(H2,19,22)
InChIKeyJWSZHGMJAXPRQZ-UHFFFAOYSA-N
MW356.27 g/mol
LogP4.61
Rot. Bonds6

About 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide

4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide (PubChem CID 20988291) has the molecular formula C16H15Cl2NO2S and a molecular weight of 356.27 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
PubChem CID20988291
Molecular FormulaC16H15Cl2NO2S
Molecular Weight356.27 g/mol
Exact Mass355.02
IUPAC Name4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2NO2S/c1-2-20-15-8-11(16(19)22)4-6-14(15)21-9-10-3-5-12(17)13(18)7-10/h3-8H,2,9H2,1H3,(H2,19,22)
InChIKeyJWSZHGMJAXPRQZ-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

1,2-dichloro-4-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]benzene
CID 29009783
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate
CID 91683453
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 62126907
4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 6458100
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20989241
N-carbamothioyl-4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 132591182
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
CID 22679888
[(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate
CID 143517957
3-chloro-4-[(3,4-dichlorophenyl)methoxy]benzamide
CID 91683401
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide (CID 20988291) is 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide is CCOc1cc(C(N)=S)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide?
The InChIKey is JWSZHGMJAXPRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2S/c1-2-20-15-8-11(16(19)22)4-6-14(15)21-9-10-3-5-12(17)13(18)7-10/h3-8H,2,9H2,1H3,(H2,19,22).
What are the key properties of 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide?
4-[(3,4-dichlorophenyl)methoxy]-3-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 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide is sourced from PubChem (CID 20988291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).