4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide

C19H23NO2S — CID 22680521

IUPAC4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1cc(OCCOc2ccc(C(N)=S)cc2)ccc1C(C)C
InChIInChI=1S/C19H23NO2S/c1-13(2)18-9-8-17(12-14(18)3)22-11-10-21-16-6-4-15(5-7-16)19(20)23/h4-9,12-13H,10-11H2,1-3H3,(H2,20,23)
InChIKeyIKJJYKSBZSPEBF-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.21
Rot. Bonds7

About 4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide

4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 22680521) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID22680521
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
SMILESCc1cc(OCCOc2ccc(C(N)=S)cc2)ccc1C(C)C
InChIInChI=1S/C19H23NO2S/c1-13(2)18-9-8-17(12-14(18)3)22-11-10-21-16-6-4-15(5-7-16)19(20)23/h4-9,12-13H,10-11H2,1-3H3,(H2,20,23)
InChIKeyIKJJYKSBZSPEBF-UHFFFAOYSA-N
XLogP4.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.21
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

3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20984163
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060725
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
2-(3-methyl-4-propan-2-ylphenoxy)ethyl carbamimidothioate
CID 36521491
2-[2-hydroxyethyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]ethanol
CID 60686361
N-[3-(3-methyl-4-propan-2-ylphenoxy)propoxy]acetamide
CID 11821525
(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 9159080
(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine
CID 166310179
N'-methyl-N'-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]ethane-1,2-diamine
CID 62688459
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20989241

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide (CID 22680521) is 4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide is Cc1cc(OCCOc2ccc(C(N)=S)cc2)ccc1C(C)C.
What is the InChIKey of 4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is IKJJYKSBZSPEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-13(2)18-9-8-17(12-14(18)3)22-11-10-21-16-6-4-15(5-7-16)19(20)23/h4-9,12-13H,10-11H2,1-3H3,(H2,20,23).
What are the key properties of 4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide?
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 329.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 22680521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).