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

C15H13NS2 — CID 2728652

IUPAC2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
SMILESS=C1CC(c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C15H13NS2/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)
InChIKeyFQEWVXXAJZVQAC-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.66
Rot. Bonds1

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

2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione (PubChem CID 2728652) has the molecular formula C15H13NS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione.

Molecular Properties

Compound Name2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
PubChem CID2728652
Molecular FormulaC15H13NS2
Molecular Weight271.41 g/mol
Exact Mass271.05
IUPAC Name2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
SMILESS=C1CC(c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C15H13NS2/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)
InChIKeyFQEWVXXAJZVQAC-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.66
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-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The IUPAC name of 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione (CID 2728652) is 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione.
What is the SMILES notation for 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The canonical SMILES for 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione is S=C1CC(c2ccccc2)Sc2ccccc2N1.
What is the InChIKey of 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The InChIKey is FQEWVXXAJZVQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS2/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17).
What are the key properties of 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione has a molecular weight of 271.41 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione is sourced from PubChem (CID 2728652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).