5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide

C17H18ClNO2S — CID 20990151

IUPAC5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1cc(C)cc(OCCOc2ccc(Cl)cc2C(N)=S)c1
InChIInChI=1S/C17H18ClNO2S/c1-11-7-12(2)9-14(8-11)20-5-6-21-16-4-3-13(18)10-15(16)17(19)22/h3-4,7-10H,5-6H2,1-2H3,(H2,19,22)
InChIKeyKRJWYZFHTPOXLN-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.05
Rot. Bonds6

About 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide

5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 20990151) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID20990151
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1cc(C)cc(OCCOc2ccc(Cl)cc2C(N)=S)c1
InChIInChI=1S/C17H18ClNO2S/c1-11-7-12(2)9-14(8-11)20-5-6-21-16-4-3-13(18)10-15(16)17(19)22/h3-4,7-10H,5-6H2,1-2H3,(H2,19,22)
InChIKeyKRJWYZFHTPOXLN-UHFFFAOYSA-N
XLogP4.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.05
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'}

Analyze 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-[2-(2-ethoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20993126
5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20985963
2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 20990454
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
CID 62494579
5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide
CID 79680217
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide
CID 114017189
5-chloro-2-(2-ethoxyethoxy)benzenecarboximidamide
CID 62494463

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide (CID 20990151) is 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide is Cc1cc(C)cc(OCCOc2ccc(Cl)cc2C(N)=S)c1.
What is the InChIKey of 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is KRJWYZFHTPOXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c1-11-7-12(2)9-14(8-11)20-5-6-21-16-4-3-13(18)10-15(16)17(19)22/h3-4,7-10H,5-6H2,1-2H3,(H2,19,22).
What are the key properties of 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide?
5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 335.86 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(3,5-dimethylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 20990151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).