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

C12H15NOS3 — CID 11748125

IUPAC6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide
SMILESCSc1sc(C(N)=S)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H15NOS3/c1-12(2)4-6-8(7(14)5-12)11(16-3)17-9(6)10(13)15/h4-5H2,1-3H3,(H2,13,15)
InChIKeyDKNIPBXKJCPVSN-UHFFFAOYSA-N
MW285.46 g/mol
LogP3.26
Rot. Bonds2

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

6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide (PubChem CID 11748125) has the molecular formula C12H15NOS3 and a molecular weight of 285.46 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide
PubChem CID11748125
Molecular FormulaC12H15NOS3
Molecular Weight285.46 g/mol
Exact Mass285.03
IUPAC Name6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide
SMILESCSc1sc(C(N)=S)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H15NOS3/c1-12(2)4-6-8(7(14)5-12)11(16-3)17-9(6)10(13)15/h4-5H2,1-3H3,(H2,13,15)
InChIKeyDKNIPBXKJCPVSN-UHFFFAOYSA-N
XLogP3.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 53.26
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 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide (CID 11748125) is 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide is CSc1sc(C(N)=S)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide?
The InChIKey is DKNIPBXKJCPVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS3/c1-12(2)4-6-8(7(14)5-12)11(16-3)17-9(6)10(13)15/h4-5H2,1-3H3,(H2,13,15).
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide?
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide has a molecular weight of 285.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide is sourced from PubChem (CID 11748125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).