4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide

C13H14N2S2 — CID 82428610

IUPAC4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide
SMILESCCc1nc(-c2cccc(C)c2)sc1C(N)=S
InChIInChI=1S/C13H14N2S2/c1-3-10-11(12(14)16)17-13(15-10)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H2,14,16)
InChIKeyJSLTWATVJJBABF-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.32
Rot. Bonds3

About 4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide

4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide (PubChem CID 82428610) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide
PubChem CID82428610
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide
SMILESCCc1nc(-c2cccc(C)c2)sc1C(N)=S
InChIInChI=1S/C13H14N2S2/c1-3-10-11(12(14)16)17-13(15-10)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H2,14,16)
InChIKeyJSLTWATVJJBABF-UHFFFAOYSA-N
XLogP3.32
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide?
The IUPAC name of 4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide (CID 82428610) is 4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide is CCc1nc(-c2cccc(C)c2)sc1C(N)=S.
What is the InChIKey of 4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide?
The InChIKey is JSLTWATVJJBABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S2/c1-3-10-11(12(14)16)17-13(15-10)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H2,14,16).
What are the key properties of 4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide?
4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide has a molecular weight of 262.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82428610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).