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

C10H11NS2 — CID 130009663

IUPAC3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione
SMILESCC1CSc2ccccc2C(=S)N1
InChIInChI=1S/C10H11NS2/c1-7-6-13-9-5-3-2-4-8(9)10(12)11-7/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyMKTDBSSKSAMLKS-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.45
Rot. Bonds

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

3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione (PubChem CID 130009663) has the molecular formula C10H11NS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione.

Molecular Properties

Compound Name3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione
PubChem CID130009663
Molecular FormulaC10H11NS2
Molecular Weight209.34 g/mol
Exact Mass209.03
IUPAC Name3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione
SMILESCC1CSc2ccccc2C(=S)N1
InChIInChI=1S/C10H11NS2/c1-7-6-13-9-5-3-2-4-8(9)10(12)11-7/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyMKTDBSSKSAMLKS-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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 3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione?
The IUPAC name of 3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione (CID 130009663) is 3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione.
What is the SMILES notation for 3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione?
The canonical SMILES for 3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione is CC1CSc2ccccc2C(=S)N1.
What is the InChIKey of 3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione?
The InChIKey is MKTDBSSKSAMLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2/c1-7-6-13-9-5-3-2-4-8(9)10(12)11-7/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione?
3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione has a molecular weight of 209.34 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione is sourced from PubChem (CID 130009663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).