4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide

C18H20ClNO3S — CID 20989241

IUPAC4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C18H20ClNO3S/c1-3-21-17-11-13(18(20)24)4-7-16(17)23-9-8-22-14-5-6-15(19)12(2)10-14/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,24)
InChIKeyUCESLMMYQFXUPX-UHFFFAOYSA-N
MW365.88 g/mol
LogP4.14
Rot. Bonds8

About 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide

4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide (PubChem CID 20989241) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
PubChem CID20989241
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C18H20ClNO3S/c1-3-21-17-11-13(18(20)24)4-7-16(17)23-9-8-22-14-5-6-15(19)12(2)10-14/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,24)
InChIKeyUCESLMMYQFXUPX-UHFFFAOYSA-N
XLogP4.14
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.14
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

3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20984163
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20985963
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20990229
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
CID 22681369
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 22680521
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
N-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]hydroxylamine
CID 22684998
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 82718053

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide?
The IUPAC name of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide (CID 20989241) is 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide.
What is the SMILES notation for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide?
The canonical SMILES for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide is CCOc1cc(C(N)=S)ccc1OCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide?
The InChIKey is UCESLMMYQFXUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-3-21-17-11-13(18(20)24)4-7-16(17)23-9-8-22-14-5-6-15(19)12(2)10-14/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,24).
What are the key properties of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide?
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide has a molecular weight of 365.88 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide is sourced from PubChem (CID 20989241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).