[1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

C21H22BrN3O2S2 — CID 23101949

IUPAC[1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILESCC(SC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccccc1Br
InChIInChI=1S/C21H22BrN3O2S2/c1-13(20(27)23-17-6-3-2-5-16(17)22)29-21(28)24-10-14-9-15(12-24)18-7-4-8-19(26)25(18)11-14/h2-8,13-15H,9-12H2,1H3,(H,23,27)
InChIKeySJTSRHLKVBXNHK-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.08
Rot. Bonds3

About [1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 23101949) has the molecular formula C21H22BrN3O2S2 and a molecular weight of 492.46 g/mol. Its IUPAC name is [1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

Compound Name[1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID23101949
Molecular FormulaC21H22BrN3O2S2
Molecular Weight492.46 g/mol
Exact Mass491.03
IUPAC Name[1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILESCC(SC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccccc1Br
InChIInChI=1S/C21H22BrN3O2S2/c1-13(20(27)23-17-6-3-2-5-16(17)22)29-21(28)24-10-14-9-15(12-24)18-7-4-8-19(26)25(18)11-14/h2-8,13-15H,9-12H2,1H3,(H,23,27)
InChIKeySJTSRHLKVBXNHK-UHFFFAOYSA-N
XLogP4.08
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-bromoanilino)-2-oxo-1-phenylethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 87048316
[(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129019
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99128983
[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99128962
[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129098
[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129128
[(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99936168
[(1R)-2-(4-acetamidoanilino)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99936165
[2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101927
[2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129212
(1S,9R)-N-[(2S)-1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163070180
[2-(4-bromoanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129317

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The IUPAC name of [1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 23101949) is [1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.
What is the SMILES notation for [1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The canonical SMILES for [1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is CC(SC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccccc1Br.
What is the InChIKey of [1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The InChIKey is SJTSRHLKVBXNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S2/c1-13(20(27)23-17-6-3-2-5-16(17)22)29-21(28)24-10-14-9-15(12-24)18-7-4-8-19(26)25(18)11-14/h2-8,13-15H,9-12H2,1H3,(H,23,27).
What are the key properties of [1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
[1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 492.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromoanilino)-1-oxopropan-2-yl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 23101949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).