2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide

C16H16ClNO3S — CID 20990454

IUPAC2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClNO3S/c1-19-13-6-7-14(16(18)22)15(10-13)21-9-8-20-12-4-2-11(17)3-5-12/h2-7,10H,8-9H2,1H3,(H2,18,22)
InChIKeyOFAPWKHGKUEQSG-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.44
Rot. Bonds7

About 2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide

2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide (PubChem CID 20990454) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
PubChem CID20990454
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(OCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClNO3S/c1-19-13-6-7-14(16(18)22)15(10-13)21-9-8-20-12-4-2-11(17)3-5-12/h2-7,10H,8-9H2,1H3,(H2,18,22)
InChIKeyOFAPWKHGKUEQSG-UHFFFAOYSA-N
XLogP3.44
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22685383
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 22680268
2-[3-(4-chlorophenoxy)propoxy]-4-methoxybenzamide
CID 18198727
2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 22680564
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20990151
methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
CID 114323041
2-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 141052915
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
CID 62494579
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide (CID 20990454) is 2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(OCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide?
The InChIKey is OFAPWKHGKUEQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-19-13-6-7-14(16(18)22)15(10-13)21-9-8-20-12-4-2-11(17)3-5-12/h2-7,10H,8-9H2,1H3,(H2,18,22).
What are the key properties of 2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide?
2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide has a molecular weight of 337.83 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 20990454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).