(1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide

C23H28BrN3S — CID 1100287

IUPAC(1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
SMILESC[C@]12CN(Cc3ccccc3Br)C[C@](C)(CN(C(=S)Nc3ccccc3)C1)C2
InChIInChI=1S/C23H28BrN3S/c1-22-13-23(2,15-26(14-22)12-18-8-6-7-11-20(18)24)17-27(16-22)21(28)25-19-9-4-3-5-10-19/h3-11H,12-17H2,1-2H3,(H,25,28)/t22-,23+
InChIKeyXMSYYNBUKFUHCL-ZRZAMGCNSA-N
MW458.47 g/mol
LogP5.38
Rot. Bonds3

About (1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide

(1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide (PubChem CID 1100287) has the molecular formula C23H28BrN3S and a molecular weight of 458.47 g/mol. Its IUPAC name is (1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.

Molecular Properties

Compound Name(1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
PubChem CID1100287
Molecular FormulaC23H28BrN3S
Molecular Weight458.47 g/mol
Exact Mass457.12
IUPAC Name(1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
SMILESC[C@]12CN(Cc3ccccc3Br)C[C@](C)(CN(C(=S)Nc3ccccc3)C1)C2
InChIInChI=1S/C23H28BrN3S/c1-22-13-23(2,15-26(14-22)12-18-8-6-7-11-20(18)24)17-27(16-22)21(28)25-19-9-4-3-5-10-19/h3-11H,12-17H2,1-2H3,(H,25,28)/t22-,23+
InChIKeyXMSYYNBUKFUHCL-ZRZAMGCNSA-N
XLogP5.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.38
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

1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
CID 2215176
(1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
CID 98044913
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19291663
4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 19291665
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460
4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291667
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210
1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1-methylcyclohexyl)methanone
CID 71179671
3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
CID 3003989
4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
CID 45366684

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide?
The IUPAC name of (1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide (CID 1100287) is (1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.
What is the SMILES notation for (1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide?
The canonical SMILES for (1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide is C[C@]12CN(Cc3ccccc3Br)C[C@](C)(CN(C(=S)Nc3ccccc3)C1)C2.
What is the InChIKey of (1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide?
The InChIKey is XMSYYNBUKFUHCL-ZRZAMGCNSA-N. The full InChI is InChI=1S/C23H28BrN3S/c1-22-13-23(2,15-26(14-22)12-18-8-6-7-11-20(18)24)17-27(16-22)21(28)25-19-9-4-3-5-10-19/h3-11H,12-17H2,1-2H3,(H,25,28)/t22-,23+.
What are the key properties of (1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide?
(1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide has a molecular weight of 458.47 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide is sourced from PubChem (CID 1100287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).