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

C10H11NS2 — CID 5080495

IUPAC3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
SMILESCC1CSc2ccccc2NC1=S
InChIInChI=1S/C10H11NS2/c1-7-6-13-9-5-3-2-4-8(9)11-10(7)12/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyIHRVQEMNSFVBBD-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.17
Rot. Bonds

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

3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione (PubChem CID 5080495) has the molecular formula C10H11NS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione.

Molecular Properties

Compound Name3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
PubChem CID5080495
Molecular FormulaC10H11NS2
Molecular Weight209.34 g/mol
Exact Mass209.03
IUPAC Name3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
SMILESCC1CSc2ccccc2NC1=S
InChIInChI=1S/C10H11NS2/c1-7-6-13-9-5-3-2-4-8(9)11-10(7)12/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyIHRVQEMNSFVBBD-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The IUPAC name of 3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione (CID 5080495) is 3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione.
What is the SMILES notation for 3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The canonical SMILES for 3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione is CC1CSc2ccccc2NC1=S.
What is the InChIKey of 3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The InChIKey is IHRVQEMNSFVBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2/c1-7-6-13-9-5-3-2-4-8(9)11-10(7)12/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione has a molecular weight of 209.34 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione is sourced from PubChem (CID 5080495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).