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

C16H16ClNO2S — CID 20988326

IUPAC4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1cc(OCCOc2ccc(C(N)=S)cc2)ccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-11-10-14(6-7-15(11)17)20-9-8-19-13-4-2-12(3-5-13)16(18)21/h2-7,10H,8-9H2,1H3,(H2,18,21)
InChIKeyZAWGILWIZSAJSP-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.74
Rot. Bonds6

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

4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20988326) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20988326
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1cc(OCCOc2ccc(C(N)=S)cc2)ccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-11-10-14(6-7-15(11)17)20-9-8-19-13-4-2-12(3-5-13)16(18)21/h2-7,10H,8-9H2,1H3,(H2,18,21)
InChIKeyZAWGILWIZSAJSP-UHFFFAOYSA-N
XLogP3.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20989241
4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 82718053
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 22680521
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide
CID 60801267
4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482249
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353570
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
CID 43291028
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
2-(4-chloro-3-methylphenoxy)-N'-hydroxyethanimidamide
CID 43176403
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide (CID 20988326) is 4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide is Cc1cc(OCCOc2ccc(C(N)=S)cc2)ccc1Cl.
What is the InChIKey of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is ZAWGILWIZSAJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-11-10-14(6-7-15(11)17)20-9-8-19-13-4-2-12(3-5-13)16(18)21/h2-7,10H,8-9H2,1H3,(H2,18,21).
What are the key properties of 4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide?
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 321.83 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20988326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).