4-acetyl-3,5-dimethylthiophene-2-carbothioamide

C9H11NOS2 — CID 142937724

IUPAC4-acetyl-3,5-dimethylthiophene-2-carbothioamide
SMILESCC(=O)c1c(C)sc(C(N)=S)c1C
InChIInChI=1S/C9H11NOS2/c1-4-7(5(2)11)6(3)13-8(4)9(10)12/h1-3H3,(H2,10,12)
InChIKeyYALOHHITVMJAHT-UHFFFAOYSA-N
MW213.33 g/mol
LogP2.20
Rot. Bonds2

About 4-acetyl-3,5-dimethylthiophene-2-carbothioamide

4-acetyl-3,5-dimethylthiophene-2-carbothioamide (PubChem CID 142937724) has the molecular formula C9H11NOS2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethylthiophene-2-carbothioamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethylthiophene-2-carbothioamide
PubChem CID142937724
Molecular FormulaC9H11NOS2
Molecular Weight213.33 g/mol
Exact Mass213.03
IUPAC Name4-acetyl-3,5-dimethylthiophene-2-carbothioamide
SMILESCC(=O)c1c(C)sc(C(N)=S)c1C
InChIInChI=1S/C9H11NOS2/c1-4-7(5(2)11)6(3)13-8(4)9(10)12/h1-3H3,(H2,10,12)
InChIKeyYALOHHITVMJAHT-UHFFFAOYSA-N
XLogP2.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 52.20
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-acetyl-3,5-dimethylthiophene-2-carbothioamide?
The IUPAC name of 4-acetyl-3,5-dimethylthiophene-2-carbothioamide (CID 142937724) is 4-acetyl-3,5-dimethylthiophene-2-carbothioamide.
What is the SMILES notation for 4-acetyl-3,5-dimethylthiophene-2-carbothioamide?
The canonical SMILES for 4-acetyl-3,5-dimethylthiophene-2-carbothioamide is CC(=O)c1c(C)sc(C(N)=S)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethylthiophene-2-carbothioamide?
The InChIKey is YALOHHITVMJAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS2/c1-4-7(5(2)11)6(3)13-8(4)9(10)12/h1-3H3,(H2,10,12).
What are the key properties of 4-acetyl-3,5-dimethylthiophene-2-carbothioamide?
4-acetyl-3,5-dimethylthiophene-2-carbothioamide has a molecular weight of 213.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethylthiophene-2-carbothioamide is sourced from PubChem (CID 142937724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).