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

C15H11NS2 — CID 848842

IUPAC2-phenyl-5H-1,5-benzothiazepine-4-thione
SMILESS=C1C=C(c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C15H11NS2/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-10H,(H,16,17)
InChIKeyTXZDWZXRCBKQAM-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.57
Rot. Bonds1

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

2-phenyl-5H-1,5-benzothiazepine-4-thione (PubChem CID 848842) has the molecular formula C15H11NS2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-phenyl-5H-1,5-benzothiazepine-4-thione.

Molecular Properties

Compound Name2-phenyl-5H-1,5-benzothiazepine-4-thione
PubChem CID848842
Molecular FormulaC15H11NS2
Molecular Weight269.39 g/mol
Exact Mass269.03
IUPAC Name2-phenyl-5H-1,5-benzothiazepine-4-thione
SMILESS=C1C=C(c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C15H11NS2/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-10H,(H,16,17)
InChIKeyTXZDWZXRCBKQAM-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.57
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

Thiobenzanilide
CID 668263
2-(Benzylthio)aniline
CID 80616
Benzenecarbothioamide, N-(4-methylphenyl)-
CID 804617
Dibenzo(b,f)(1,4)thiazepine-11(10H)-thione
CID 667552
2-Phenyl-1,5-benzothiazepin-4-one
CID 79749
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
Benzenamine, 2-((4-methylphenyl)thio)-
CID 140075
10H-Phenothiazine, 3-methyl-
CID 199279

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5H-1,5-benzothiazepine-4-thione?
The IUPAC name of 2-phenyl-5H-1,5-benzothiazepine-4-thione (CID 848842) is 2-phenyl-5H-1,5-benzothiazepine-4-thione.
What is the SMILES notation for 2-phenyl-5H-1,5-benzothiazepine-4-thione?
The canonical SMILES for 2-phenyl-5H-1,5-benzothiazepine-4-thione is S=C1C=C(c2ccccc2)Sc2ccccc2N1.
What is the InChIKey of 2-phenyl-5H-1,5-benzothiazepine-4-thione?
The InChIKey is TXZDWZXRCBKQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NS2/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-10H,(H,16,17).
What are the key properties of 2-phenyl-5H-1,5-benzothiazepine-4-thione?
2-phenyl-5H-1,5-benzothiazepine-4-thione has a molecular weight of 269.39 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5H-1,5-benzothiazepine-4-thione is sourced from PubChem (CID 848842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).