2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide

C15H18N2OS2 — CID 82428979

IUPAC2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
SMILESCCc1nc(COc2c(C)cccc2C)sc1C(N)=S
InChIInChI=1S/C15H18N2OS2/c1-4-11-14(15(16)19)20-12(17-11)8-18-13-9(2)6-5-7-10(13)3/h5-7H,4,8H2,1-3H3,(H2,16,19)
InChIKeyWKIXABWBIREZAF-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.54
Rot. Bonds5

About 2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide

2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide (PubChem CID 82428979) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
PubChem CID82428979
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
SMILESCCc1nc(COc2c(C)cccc2C)sc1C(N)=S
InChIInChI=1S/C15H18N2OS2/c1-4-11-14(15(16)19)20-12(17-11)8-18-13-9(2)6-5-7-10(13)3/h5-7H,4,8H2,1-3H3,(H2,16,19)
InChIKeyWKIXABWBIREZAF-UHFFFAOYSA-N
XLogP3.54
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.54
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

4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
CID 82428859
1-[2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82428977
1-[2-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 94284215
2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82428384
[2-[(2,6-dimethylphenoxy)methyl]-4-propyl-1,3-thiazol-5-yl]methanol
CID 82431915
1-[4-ethyl-2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82428810
[2-[(2,6-dimethylphenoxy)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
CID 82440501
4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226948
4-ethyl-2-methyl-1,3-thiazole-5-carbothioamide
CID 82428114
2-[(dimethylamino)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82430404
[2-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanamine
CID 82133378
4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide
CID 82436538

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide (CID 82428979) is 2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide is CCc1nc(COc2c(C)cccc2C)sc1C(N)=S.
What is the InChIKey of 2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide?
The InChIKey is WKIXABWBIREZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-4-11-14(15(16)19)20-12(17-11)8-18-13-9(2)6-5-7-10(13)3/h5-7H,4,8H2,1-3H3,(H2,16,19).
What are the key properties of 2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide?
2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide has a molecular weight of 306.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82428979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).