3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide

C17H18ClNO4S — CID 20989285

IUPAC3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1ccc(OCCOc2c(Cl)cc(C(N)=S)cc2OC)cc1
InChIInChI=1S/C17H18ClNO4S/c1-20-12-3-5-13(6-4-12)22-7-8-23-16-14(18)9-11(17(19)24)10-15(16)21-2/h3-6,9-10H,7-8H2,1-2H3,(H2,19,24)
InChIKeyMRGADONFRLJVFU-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.45
Rot. Bonds8

About 3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide

3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20989285) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20989285
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
SMILESCOc1ccc(OCCOc2c(Cl)cc(C(N)=S)cc2OC)cc1
InChIInChI=1S/C17H18ClNO4S/c1-20-12-3-5-13(6-4-12)22-7-8-23-16-14(18)9-11(17(19)24)10-15(16)21-2/h3-6,9-10H,7-8H2,1-2H3,(H2,19,24)
InChIKeyMRGADONFRLJVFU-UHFFFAOYSA-N
XLogP3.45
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
CID 20992023
3-chloro-5-methoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20985944
3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 20985456
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
CID 20989280
4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide
CID 60801267
2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 20990454
2-[3-chloro-5-methoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]ethanamine
CID 22687055
3-chloro-4,5-dimethoxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]benzamide
CID 55662530
3-bromo-4-butoxy-5-methoxybenzenecarbothioamide
CID 7745270
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide (CID 20989285) is 3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide is COc1ccc(OCCOc2c(Cl)cc(C(N)=S)cc2OC)cc1.
What is the InChIKey of 3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is MRGADONFRLJVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-20-12-3-5-13(6-4-12)22-7-8-23-16-14(18)9-11(17(19)24)10-15(16)21-2/h3-6,9-10H,7-8H2,1-2H3,(H2,19,24).
What are the key properties of 3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide?
3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 367.85 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20989285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).