4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide

C15H18N2OS2 — CID 82428859

IUPAC4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
SMILESCCc1ccc(OCc2nc(CC)c(C(N)=S)s2)cc1
InChIInChI=1S/C15H18N2OS2/c1-3-10-5-7-11(8-6-10)18-9-13-17-12(4-2)14(20-13)15(16)19/h5-8H,3-4,9H2,1-2H3,(H2,16,19)
InChIKeyLOJWRMCOHINKTA-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.48
Rot. Bonds6

About 4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide

4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide (PubChem CID 82428859) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
PubChem CID82428859
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
SMILESCCc1ccc(OCc2nc(CC)c(C(N)=S)s2)cc1
InChIInChI=1S/C15H18N2OS2/c1-3-10-5-7-11(8-6-10)18-9-13-17-12(4-2)14(20-13)15(16)19/h5-8H,3-4,9H2,1-2H3,(H2,16,19)
InChIKeyLOJWRMCOHINKTA-UHFFFAOYSA-N
XLogP3.48
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.48
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-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82428979
1-[4-ethyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82428850
2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82428384
4-ethyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbohydrazide
CID 82428854
4-[(4-ethylphenoxy)methyl]benzenecarbothioamide
CID 7745351
4-ethyl-2-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carbohydrazide
CID 82428920
2-[(dimethylamino)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82430404
1-[4-ethyl-2-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82429925
2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazole-4-carbothioamide
CID 82516503
4-ethyl-2-methyl-1,3-thiazole-5-carbothioamide
CID 82428114
4-methyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
CID 82425986
2-[(4-ethylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonitrile
CID 82426009

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The IUPAC name of 4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide (CID 82428859) is 4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide is CCc1ccc(OCc2nc(CC)c(C(N)=S)s2)cc1.
What is the InChIKey of 4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
The InChIKey is LOJWRMCOHINKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-3-10-5-7-11(8-6-10)18-9-13-17-12(4-2)14(20-13)15(16)19/h5-8H,3-4,9H2,1-2H3,(H2,16,19).
What are the key properties of 4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide?
4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide has a molecular weight of 306.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82428859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).