5H-benzo[b][1,4]benzothiazepine-6-thione

C13H9NS2 — CID 667552

IUPAC5H-benzo[b][1,4]benzothiazepine-6-thione
SMILESS=C1Nc2ccccc2Sc2ccccc21
InChIInChI=1S/C13H9NS2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
InChIKeyJDGIOVSBPLDWSM-UHFFFAOYSA-N
MW243.36 g/mol
LogP3.94
Rot. Bonds

About 5H-benzo[b][1,4]benzothiazepine-6-thione

5H-benzo[b][1,4]benzothiazepine-6-thione (PubChem CID 667552) has the molecular formula C13H9NS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 5H-benzo[b][1,4]benzothiazepine-6-thione.

Molecular Properties

Compound Name5H-benzo[b][1,4]benzothiazepine-6-thione
PubChem CID667552
Molecular FormulaC13H9NS2
Molecular Weight243.36 g/mol
Exact Mass243.02
IUPAC Name5H-benzo[b][1,4]benzothiazepine-6-thione
SMILESS=C1Nc2ccccc2Sc2ccccc21
InChIInChI=1S/C13H9NS2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
InChIKeyJDGIOVSBPLDWSM-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione
CID 827106
8-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione
CID 827108
2-methyl-2,3-dihydro-5H-benzo[b][1,4]thiazepine-4-thione
CID 2728651
3-methyl-2,3-dihydro-1,5-benzothiazepine-4(5H)-thione
CID 5080495
6,11-Dihydrobenzo[c][1,5]benzothiazepine
CID 826971
2,2-dimethyl-2,3-dihydro-1,5-benzothiazepine-4(5H)-thione
CID 702761
2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
CID 2728652
7-phenyl-3H-1,3-benzothiazole-2-thione
CID 101726305
2-phenyl-4H-1,4-benzothiazine-3-thione
CID 3004999
P-Tolyl N-phenyldithiocarbamate
CID 4657354
2-phenyl-5H-1,5-benzothiazepine-4-thione
CID 848842
10,11-Dihydrodibenzo(b,f)(1,4)thiazepine
CID 12310482

Frequently Asked Questions

What is the IUPAC name of 5H-benzo[b][1,4]benzothiazepine-6-thione?
The IUPAC name of 5H-benzo[b][1,4]benzothiazepine-6-thione (CID 667552) is 5H-benzo[b][1,4]benzothiazepine-6-thione.
What is the SMILES notation for 5H-benzo[b][1,4]benzothiazepine-6-thione?
The canonical SMILES for 5H-benzo[b][1,4]benzothiazepine-6-thione is S=C1Nc2ccccc2Sc2ccccc21.
What is the InChIKey of 5H-benzo[b][1,4]benzothiazepine-6-thione?
The InChIKey is JDGIOVSBPLDWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15).
What are the key properties of 5H-benzo[b][1,4]benzothiazepine-6-thione?
5H-benzo[b][1,4]benzothiazepine-6-thione has a molecular weight of 243.36 g/mol, XLogP of 3.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-benzo[b][1,4]benzothiazepine-6-thione is sourced from PubChem (CID 667552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).