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

C14H19NOS3 — CID 21184523

IUPAC6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide
SMILESCC(C)Sc1sc(C(N)=S)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H19NOS3/c1-7(2)18-13-10-8(11(19-13)12(15)17)5-14(3,4)6-9(10)16/h7H,5-6H2,1-4H3,(H2,15,17)
InChIKeyCYEUNFMNLUXXIE-UHFFFAOYSA-N
MW313.51 g/mol
LogP4.04
Rot. Bonds3

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

6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide (PubChem CID 21184523) has the molecular formula C14H19NOS3 and a molecular weight of 313.51 g/mol. Its IUPAC name is 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide.

Molecular Properties

Compound Name6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide
PubChem CID21184523
Molecular FormulaC14H19NOS3
Molecular Weight313.51 g/mol
Exact Mass313.06
IUPAC Name6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide
SMILESCC(C)Sc1sc(C(N)=S)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H19NOS3/c1-7(2)18-13-10-8(11(19-13)12(15)17)5-14(3,4)6-9(10)16/h7H,5-6H2,1-4H3,(H2,15,17)
InChIKeyCYEUNFMNLUXXIE-UHFFFAOYSA-N
XLogP4.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.04
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-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide?
The IUPAC name of 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide (CID 21184523) is 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide.
What is the SMILES notation for 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide?
The canonical SMILES for 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide is CC(C)Sc1sc(C(N)=S)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide?
The InChIKey is CYEUNFMNLUXXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS3/c1-7(2)18-13-10-8(11(19-13)12(15)17)5-14(3,4)6-9(10)16/h7H,5-6H2,1-4H3,(H2,15,17).
What are the key properties of 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide?
6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide has a molecular weight of 313.51 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbothioamide is sourced from PubChem (CID 21184523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).