2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide

C14H16N2OS2 — CID 82516384

IUPAC2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
SMILESCc1cccc(C)c1OCCc1nc(C(N)=S)cs1
InChIInChI=1S/C14H16N2OS2/c1-9-4-3-5-10(2)13(9)17-7-6-12-16-11(8-19-12)14(15)18/h3-5,8H,6-7H2,1-2H3,(H2,15,18)
InChIKeyKKYZUPQQLCCOCE-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.02
Rot. Bonds5

About 2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide

2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide (PubChem CID 82516384) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide.

Molecular Properties

Compound Name2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
PubChem CID82516384
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
SMILESCc1cccc(C)c1OCCc1nc(C(N)=S)cs1
InChIInChI=1S/C14H16N2OS2/c1-9-4-3-5-10(2)13(9)17-7-6-12-16-11(8-19-12)14(15)18/h3-5,8H,6-7H2,1-2H3,(H2,15,18)
InChIKeyKKYZUPQQLCCOCE-UHFFFAOYSA-N
XLogP3.02
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.02
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-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
CID 82516503
2-[2-(2-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
CID 82516473
[2-[3-(2,6-dimethylphenoxy)propyl]-1,3-thiazol-4-yl]methanol
CID 82154469
[2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazol-5-yl]methanamine
CID 82423935
[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methanamine
CID 82104670
2-[(dimethylamino)methyl]-N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 50951203
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(2,6-dimethylphenyl)ethanone
CID 116585460
2-[2-[2-(2,6-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]propan-2-ol
CID 82426840
[2-[2-(2,4,6-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]methanol
CID 82154523
2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82428979
O-[[2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]hydroxylamine
CID 39363958
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carbothioamide
CID 82516151

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide?
The IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide (CID 82516384) is 2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide.
What is the SMILES notation for 2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide?
The canonical SMILES for 2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide is Cc1cccc(C)c1OCCc1nc(C(N)=S)cs1.
What is the InChIKey of 2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide?
The InChIKey is KKYZUPQQLCCOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-9-4-3-5-10(2)13(9)17-7-6-12-16-11(8-19-12)14(15)18/h3-5,8H,6-7H2,1-2H3,(H2,15,18).
What are the key properties of 2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide?
2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide has a molecular weight of 292.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide is sourced from PubChem (CID 82516384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).