2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide

C14H16N2OS2 — CID 82516503

IUPAC2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
SMILESCCc1ccc(OCCc2nc(C(N)=S)cs2)cc1
InChIInChI=1S/C14H16N2OS2/c1-2-10-3-5-11(6-4-10)17-8-7-13-16-12(9-19-13)14(15)18/h3-6,9H,2,7-8H2,1H3,(H2,15,18)
InChIKeyKBOVGVCFNWTXBG-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.96
Rot. Bonds6

About 2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide

2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide (PubChem CID 82516503) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide.

Molecular Properties

Compound Name2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
PubChem CID82516503
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
SMILESCCc1ccc(OCCc2nc(C(N)=S)cs2)cc1
InChIInChI=1S/C14H16N2OS2/c1-2-10-3-5-11(6-4-10)17-8-7-13-16-12(9-19-13)14(15)18/h3-6,9H,2,7-8H2,1H3,(H2,15,18)
InChIKeyKBOVGVCFNWTXBG-UHFFFAOYSA-N
XLogP2.96
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
CID 82516473
2-[3-(4-ethylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054905
2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
CID 82516384
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-propoxyphenyl)methanone
CID 116585478
2-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244722
4-[(4-ethylphenoxy)methyl]benzenecarbothioamide
CID 7745351
2-[2-(4-ethylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82302250
2-[2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]ethanamine
CID 28918290
[2-[2-(4-ethylphenoxy)ethyl]-4-propyl-1,3-thiazol-5-yl]methanamine
CID 82432505
4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
CID 82428859
2-(2-aminoethyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120641621
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 120618812

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide?
The IUPAC name of 2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide (CID 82516503) is 2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide.
What is the SMILES notation for 2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide?
The canonical SMILES for 2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide is CCc1ccc(OCCc2nc(C(N)=S)cs2)cc1.
What is the InChIKey of 2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide?
The InChIKey is KBOVGVCFNWTXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-2-10-3-5-11(6-4-10)17-8-7-13-16-12(9-19-13)14(15)18/h3-6,9H,2,7-8H2,1H3,(H2,15,18).
What are the key properties of 2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide?
2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide has a molecular weight of 292.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide is sourced from PubChem (CID 82516503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).