2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione

C10H11NS2 — CID 2728651

IUPAC2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
SMILESCC1CC(=S)Nc2ccccc2S1
InChIInChI=1S/C10H11NS2/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyGQCBKKJNNAUWNC-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.31
Rot. Bonds

About 2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione

2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione (PubChem CID 2728651) has the molecular formula C10H11NS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione.

Molecular Properties

Compound Name2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
PubChem CID2728651
Molecular FormulaC10H11NS2
Molecular Weight209.34 g/mol
Exact Mass209.03
IUPAC Name2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
SMILESCC1CC(=S)Nc2ccccc2S1
InChIInChI=1S/C10H11NS2/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyGQCBKKJNNAUWNC-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The IUPAC name of 2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione (CID 2728651) is 2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione.
What is the SMILES notation for 2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The canonical SMILES for 2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione is CC1CC(=S)Nc2ccccc2S1.
What is the InChIKey of 2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The InChIKey is GQCBKKJNNAUWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione has a molecular weight of 209.34 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione is sourced from PubChem (CID 2728651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).