2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide

C13H14N2S2 — CID 82428384

IUPAC2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide
SMILESCCc1nc(Cc2ccccc2)sc1C(N)=S
InChIInChI=1S/C13H14N2S2/c1-2-10-12(13(14)16)17-11(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,16)
InChIKeyXGKPEBVWXFGDDQ-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.93
Rot. Bonds4

About 2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide

2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide (PubChem CID 82428384) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide
PubChem CID82428384
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide
SMILESCCc1nc(Cc2ccccc2)sc1C(N)=S
InChIInChI=1S/C13H14N2S2/c1-2-10-12(13(14)16)17-11(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,16)
InChIKeyXGKPEBVWXFGDDQ-UHFFFAOYSA-N
XLogP2.93
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-thiophen-2-yl-1,3-thiazole-5-carbothioamide
CID 82430275
4-ethyl-2-[(4-ethylphenoxy)methyl]-1,3-thiazole-5-carbothioamide
CID 82428859
2-[(dimethylamino)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82430404
2-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82428979
4-ethyl-2-(naphthalen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 83969610
4-ethyl-2-(2-methoxyphenyl)-1,3-thiazole-5-carbothioamide
CID 82429979
4-ethyl-2-methyl-1,3-thiazole-5-carbothioamide
CID 82428114
4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide
CID 82428610
5-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82428393
2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazole-5-carbohydrazide
CID 82428450
4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide
CID 82430618
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide (CID 82428384) is 2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide is CCc1nc(Cc2ccccc2)sc1C(N)=S.
What is the InChIKey of 2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide?
The InChIKey is XGKPEBVWXFGDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S2/c1-2-10-12(13(14)16)17-11(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,16).
What are the key properties of 2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide?
2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide has a molecular weight of 262.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethyl-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82428384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).