2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide

C20H25NO2S — CID 22682916

IUPAC2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1cccc(C(C)(C)C)c1OCCOc1ccccc1C(N)=S
InChIInChI=1S/C20H25NO2S/c1-14-8-7-10-16(20(2,3)4)18(14)23-13-12-22-17-11-6-5-9-15(17)19(21)24/h5-11H,12-13H2,1-4H3,(H2,21,24)
InChIKeyKTVCYCJDNDTJIL-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.38
Rot. Bonds6

About 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide

2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 22682916) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID22682916
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1cccc(C(C)(C)C)c1OCCOc1ccccc1C(N)=S
InChIInChI=1S/C20H25NO2S/c1-14-8-7-10-16(20(2,3)4)18(14)23-13-12-22-17-11-6-5-9-15(17)19(21)24/h5-11H,12-13H2,1-4H3,(H2,21,24)
InChIKeyKTVCYCJDNDTJIL-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'}

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Related Compounds

2-(2-tert-butyl-6-methylphenoxy)ethanethioamide
CID 7745474
3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 107108759
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
CID 107108752
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985683
2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 20986366
[4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
CID 20991673
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide (CID 22682916) is 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide is Cc1cccc(C(C)(C)C)c1OCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is KTVCYCJDNDTJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-14-8-7-10-16(20(2,3)4)18(14)23-13-12-22-17-11-6-5-9-15(17)19(21)24/h5-11H,12-13H2,1-4H3,(H2,21,24).
What are the key properties of 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide?
2-[2-(2-tert-butyl-6-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 2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 22682916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).