4H-1,4-benzothiazepine-5-thione

C9H7NS2 — CID 11446858

IUPAC4H-1,4-benzothiazepine-5-thione
SMILESS=C1NC=CSc2ccccc21
InChIInChI=1S/C9H7NS2/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-6H,(H,10,11)
InChIKeyMKFFHOVEYXPGFM-UHFFFAOYSA-N
MW193.30 g/mol
LogP2.53
Rot. Bonds

About 4H-1,4-benzothiazepine-5-thione

4H-1,4-benzothiazepine-5-thione (PubChem CID 11446858) has the molecular formula C9H7NS2 and a molecular weight of 193.30 g/mol. Its IUPAC name is 4H-1,4-benzothiazepine-5-thione.

Molecular Properties

Compound Name4H-1,4-benzothiazepine-5-thione
PubChem CID11446858
Molecular FormulaC9H7NS2
Molecular Weight193.30 g/mol
Exact Mass193.00
IUPAC Name4H-1,4-benzothiazepine-5-thione
SMILESS=C1NC=CSc2ccccc21
InChIInChI=1S/C9H7NS2/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-6H,(H,10,11)
InChIKeyMKFFHOVEYXPGFM-UHFFFAOYSA-N
XLogP2.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.30
LogP ≤ 52.53
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

4H-1,4-benzothiazine
CID 12805862
4H-1,4-benzoxazepine-5-thione
CID 14712343
3-methyl-3,4-dihydro-2H-1,4-benzothiazepine-5-thione
CID 130009663
8-thia-12-azatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,9,13,15,17-octaene
CID 22356010
7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione
CID 54163688
5-(1-benzothiophen-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142769344
methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
CID 4247470
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
2-methyl-4H-1,4-benzothiazine-3-thione
CID 84614586
1-sulfanylidene-4H-isoquinolin-3-one
CID 2752457
2-(1,3-dithiol-2-ylidene)-1,3-benzodithiole
CID 11021453
2,3-dimethyl-4H-1,4-thiazine
CID 23559727

Frequently Asked Questions

What is the IUPAC name of 4H-1,4-benzothiazepine-5-thione?
The IUPAC name of 4H-1,4-benzothiazepine-5-thione (CID 11446858) is 4H-1,4-benzothiazepine-5-thione.
What is the SMILES notation for 4H-1,4-benzothiazepine-5-thione?
The canonical SMILES for 4H-1,4-benzothiazepine-5-thione is S=C1NC=CSc2ccccc21.
What is the InChIKey of 4H-1,4-benzothiazepine-5-thione?
The InChIKey is MKFFHOVEYXPGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS2/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-6H,(H,10,11).
What are the key properties of 4H-1,4-benzothiazepine-5-thione?
4H-1,4-benzothiazepine-5-thione has a molecular weight of 193.30 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,4-benzothiazepine-5-thione is sourced from PubChem (CID 11446858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).