3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide

C10H11NOS3 — CID 2820339

IUPAC3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide
SMILESCSc1sc(C(N)=S)c2c1C(=O)CCC2
InChIInChI=1S/C10H11NOS3/c1-14-10-7-5(3-2-4-6(7)12)8(15-10)9(11)13/h2-4H2,1H3,(H2,11,13)
InChIKeyIEUWALWIZVDMIG-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.62
Rot. Bonds2

About 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide

3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide (PubChem CID 2820339) has the molecular formula C10H11NOS3 and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide.

Molecular Properties

Compound Name3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide
PubChem CID2820339
Molecular FormulaC10H11NOS3
Molecular Weight257.40 g/mol
Exact Mass257.00
IUPAC Name3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide
SMILESCSc1sc(C(N)=S)c2c1C(=O)CCC2
InChIInChI=1S/C10H11NOS3/c1-14-10-7-5(3-2-4-6(7)12)8(15-10)9(11)13/h2-4H2,1H3,(H2,11,13)
InChIKeyIEUWALWIZVDMIG-UHFFFAOYSA-N
XLogP2.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide?
The IUPAC name of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide (CID 2820339) is 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide.
What is the SMILES notation for 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide?
The canonical SMILES for 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide is CSc1sc(C(N)=S)c2c1C(=O)CCC2.
What is the InChIKey of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide?
The InChIKey is IEUWALWIZVDMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS3/c1-14-10-7-5(3-2-4-6(7)12)8(15-10)9(11)13/h2-4H2,1H3,(H2,11,13).
What are the key properties of 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide?
3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide has a molecular weight of 257.40 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbothioamide is sourced from PubChem (CID 2820339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).