9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione

C16H11BrN2S — CID 5331119

IUPAC9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione
SMILESS=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIInChI=1S/C16H11BrN2S/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
InChIKeyMHKWLZUWJABEIX-UHFFFAOYSA-N
MW343.25 g/mol
LogP4.89
Rot. Bonds

About 9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione

9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione (PubChem CID 5331119) has the molecular formula C16H11BrN2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione.

Molecular Properties

Compound Name9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione
PubChem CID5331119
Molecular FormulaC16H11BrN2S
Molecular Weight343.25 g/mol
Exact Mass341.98
IUPAC Name9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione
SMILESS=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIInChI=1S/C16H11BrN2S/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
InChIKeyMHKWLZUWJABEIX-UHFFFAOYSA-N
XLogP4.89
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
9-bromo-5-[(4-methylphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one
CID 44818604
2-bromo-5,6-dihydroindeno[2,1-b]indole
CID 134501422
9-bromo-5-[(4-methoxyphenyl)methyl]-7,12-dihydroindolo[3,2-d][1]benzazepin-6-one
CID 44818605
2-(7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-ylideneamino)ethanamine
CID 137182720
13-bromo-5-methyl-4-phenyl-3-thia-7,17-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2(6),4,11(16),12,14-hexaen-8-one
CID 11683256
hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
CID 44818788
2-(9-bromo-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[2-(methylamino)ethyl]acetamide
CID 15953796
6-bromo-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
CID 905008
7-bromo-3,4-dihydro-1H-cyclopenta[b]indol-2-one
CID 82382896
10,18-dibromo-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 121446796
6-bromo-4-naphthalen-1-yl-1H-quinolin-2-one
CID 25258121

Frequently Asked Questions

What is the IUPAC name of 9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione?
The IUPAC name of 9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione (CID 5331119) is 9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione.
What is the SMILES notation for 9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione?
The canonical SMILES for 9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione is S=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1.
What is the InChIKey of 9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione?
The InChIKey is MHKWLZUWJABEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2S/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20).
What are the key properties of 9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione?
9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione has a molecular weight of 343.25 g/mol, XLogP of 4.89, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-6-thione is sourced from PubChem (CID 5331119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).