4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide

C9H11NOS3 — CID 2820659

IUPAC4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide
SMILESCSc1sc(C(N)=S)c(C)c1C(C)=O
InChIInChI=1S/C9H11NOS3/c1-4-6(5(2)11)9(13-3)14-7(4)8(10)12/h1-3H3,(H2,10,12)
InChIKeyUFLHKKBYUPEGRJ-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.62
Rot. Bonds3

About 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide

4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide (PubChem CID 2820659) has the molecular formula C9H11NOS3 and a molecular weight of 245.39 g/mol. Its IUPAC name is 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide.

Molecular Properties

Compound Name4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide
PubChem CID2820659
Molecular FormulaC9H11NOS3
Molecular Weight245.39 g/mol
Exact Mass245.00
IUPAC Name4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide
SMILESCSc1sc(C(N)=S)c(C)c1C(C)=O
InChIInChI=1S/C9H11NOS3/c1-4-6(5(2)11)9(13-3)14-7(4)8(10)12/h1-3H3,(H2,10,12)
InChIKeyUFLHKKBYUPEGRJ-UHFFFAOYSA-N
XLogP2.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.62
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

5-Acetyl-2-amino-4-methylthiophene-3-carbonitrile
CID 675983
6,6-Dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbothioamide
CID 11748125
1-(2-Amino-4,5-dimethylthiophen-3-yl)ethanone
CID 20722966
4,5-Dimethyl-3-thiophenecarboxamide
CID 75466113
1-[4-[(1E)-1-amino-3-fluorobuta-1,3-dienyl]-3,5-dimethylthiophen-2-yl]ethanone
CID 129125297
4-Acetyl-3-methyl-5-methylsulfanylthiophene-2-carboxamide
CID 902092
3,4-Dimethylthiophene-2,5-dicarboxamide
CID 2804605
4-Ethenyl-3-methyl-5-methylsulfanylthiophene-2-carboxamide
CID 2820209
3-(Methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbothioamide
CID 2820339
2-(4-Acetyl-2,5-dimethylthiophen-3-yl)acetamide
CID 14249925
7,7-Dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbothioamide
CID 17870995
6,6-Dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide
CID 21184523

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide?
The IUPAC name of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide (CID 2820659) is 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide.
What is the SMILES notation for 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide?
The canonical SMILES for 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide is CSc1sc(C(N)=S)c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide?
The InChIKey is UFLHKKBYUPEGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS3/c1-4-6(5(2)11)9(13-3)14-7(4)8(10)12/h1-3H3,(H2,10,12).
What are the key properties of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide?
4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide has a molecular weight of 245.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbothioamide is sourced from PubChem (CID 2820659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).