2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide

C17H18N2OS2 — CID 19603751

IUPAC2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide
SMILESCC(C)(C)c1csc(-c2cc3cc(CC(N)=S)ccc3o2)n1
InChIInChI=1S/C17H18N2OS2/c1-17(2,3)14-9-22-16(19-14)13-8-11-6-10(7-15(18)21)4-5-12(11)20-13/h4-6,8-9H,7H2,1-3H3,(H2,18,21)
InChIKeyIIXUECUXGWXIEH-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.68
Rot. Bonds3

About 2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide

2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide (PubChem CID 19603751) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide.

Molecular Properties

Compound Name2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide
PubChem CID19603751
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide
SMILESCC(C)(C)c1csc(-c2cc3cc(CC(N)=S)ccc3o2)n1
InChIInChI=1S/C17H18N2OS2/c1-17(2,3)14-9-22-16(19-14)13-8-11-6-10(7-15(18)21)4-5-12(11)20-13/h4-6,8-9H,7H2,1-3H3,(H2,18,21)
InChIKeyIIXUECUXGWXIEH-UHFFFAOYSA-N
XLogP4.68
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.68
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

CID 2303676
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CID 2531071
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CID 2091972
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CID 46942964
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CID 46943021
CID 46943021
CID 49790215
CID 49790215
CID 24792042
CID 24792042
CID 46948046
CID 46948046
CID 49778152
CID 49778152
CID 49786450
CID 49786450
CID 49790046
CID 49790046
CID 49790605
CID 49790605

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide?
The IUPAC name of 2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide (CID 19603751) is 2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide.
What is the SMILES notation for 2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide?
The canonical SMILES for 2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide is CC(C)(C)c1csc(-c2cc3cc(CC(N)=S)ccc3o2)n1.
What is the InChIKey of 2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide?
The InChIKey is IIXUECUXGWXIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-17(2,3)14-9-22-16(19-14)13-8-11-6-10(7-15(18)21)4-5-12(11)20-13/h4-6,8-9H,7H2,1-3H3,(H2,18,21).
What are the key properties of 2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide?
2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide has a molecular weight of 330.48 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]ethanethioamide is sourced from PubChem (CID 19603751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).