5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide

C17H18ClNO3S — CID 20993126

IUPAC5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
SMILESCCOc1ccccc1OCCOc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C17H18ClNO3S/c1-2-20-15-5-3-4-6-16(15)22-10-9-21-14-8-7-12(18)11-13(14)17(19)23/h3-8,11H,2,9-10H2,1H3,(H2,19,23)
InChIKeyZLHCVNOGDHIFAH-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.83
Rot. Bonds8

About 5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide

5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20993126) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20993126
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
SMILESCCOc1ccccc1OCCOc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C17H18ClNO3S/c1-2-20-15-5-3-4-6-16(15)22-10-9-21-14-8-7-12(18)11-13(14)17(19)23/h3-8,11H,2,9-10H2,1H3,(H2,19,23)
InChIKeyZLHCVNOGDHIFAH-UHFFFAOYSA-N
XLogP3.83
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.83
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

5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20990151
5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
CID 22681369
2-(2-ethoxyphenoxy)-5-methylbenzenecarbothioamide
CID 107929491
(5-chloro-2-methoxyphenyl)-(2-ethoxyphenyl)methanone
CID 79020316
5-chloro-2-(2-ethoxyethoxy)benzenecarboximidamide
CID 62494463
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide
CID 79680217
4-chloro-2-ethoxybenzamide
CID 126998915
2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 43554771

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide (CID 20993126) is 5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide is CCOc1ccccc1OCCOc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is ZLHCVNOGDHIFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-2-20-15-5-3-4-6-16(15)22-10-9-21-14-8-7-12(18)11-13(14)17(19)23/h3-8,11H,2,9-10H2,1H3,(H2,19,23).
What are the key properties of 5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide?
5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 351.86 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20993126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).