3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide

C20H25NO2S — CID 22683901

IUPAC3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1ccc(C(C)(C)C)c(OCCOc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C20H25NO2S/c1-14-8-9-17(20(2,3)4)18(12-14)23-11-10-22-16-7-5-6-15(13-16)19(21)24/h5-9,12-13H,10-11H2,1-4H3,(H2,21,24)
InChIKeyLLRRTGGSOXCMGM-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.38
Rot. Bonds6

About 3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide

3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 22683901) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID22683901
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1ccc(C(C)(C)C)c(OCCOc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C20H25NO2S/c1-14-8-9-17(20(2,3)4)18(12-14)23-11-10-22-16-7-5-6-15(13-16)19(21)24/h5-9,12-13H,10-11H2,1-4H3,(H2,21,24)
InChIKeyLLRRTGGSOXCMGM-UHFFFAOYSA-N
XLogP4.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.38
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 3-[2-(2-tert-butyl-5-methylphenoxy)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

3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992152
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
4-(2-tert-butyl-5-methylphenoxy)butanethioamide
CID 29013024
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647649
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
CID 20992972
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 81264858
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide (CID 22683901) is 3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide is Cc1ccc(C(C)(C)C)c(OCCOc2cccc(C(N)=S)c2)c1.
What is the InChIKey of 3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is LLRRTGGSOXCMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-14-8-9-17(20(2,3)4)18(12-14)23-11-10-22-16-7-5-6-15(13-16)19(21)24/h5-9,12-13H,10-11H2,1-4H3,(H2,21,24).
What are the key properties of 3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide?
3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 343.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 22683901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).