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

C23H28BrN3S — CID 98044913

IUPAC(1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
SMILESC[C@]12CN(Cc3cccc(Br)c3)C[C@@](C)(CN(C(=S)Nc3ccccc3)C1)C2
InChIInChI=1S/C23H28BrN3S/c1-22-13-23(2,15-26(14-22)12-18-7-6-8-19(24)11-18)17-27(16-22)21(28)25-20-9-4-3-5-10-20/h3-11H,12-17H2,1-2H3,(H,25,28)/t22-,23-/m0/s1
InChIKeyIOFWDHJQDPSCBY-GOTSBHOMSA-N
MW458.47 g/mol
LogP5.38
Rot. Bonds3

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

(1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide (PubChem CID 98044913) has the molecular formula C23H28BrN3S and a molecular weight of 458.47 g/mol. Its IUPAC name is (1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.

Molecular Properties

Compound Name(1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
PubChem CID98044913
Molecular FormulaC23H28BrN3S
Molecular Weight458.47 g/mol
Exact Mass457.12
IUPAC Name(1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
SMILESC[C@]12CN(Cc3cccc(Br)c3)C[C@@](C)(CN(C(=S)Nc3ccccc3)C1)C2
InChIInChI=1S/C23H28BrN3S/c1-22-13-23(2,15-26(14-22)12-18-7-6-8-19(24)11-18)17-27(16-22)21(28)25-20-9-4-3-5-10-20/h3-11H,12-17H2,1-2H3,(H,25,28)/t22-,23-/m0/s1
InChIKeyIOFWDHJQDPSCBY-GOTSBHOMSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
CID 1100287
1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
CID 2215176
3-benzyl-7-[(3-bromophenyl)methyl]-1,5-dimethyl-7-aza-3-azoniabicyclo[3.3.1]nonane chloride
CID 44659504
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569882
1-[(3-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 63457847
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
(2R)-4-[(3-bromophenyl)methyl]-N,2-dimethylmorpholine-2-carboxamide
CID 124951417
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide?
The IUPAC name of (1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide (CID 98044913) is (1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.
What is the SMILES notation for (1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide?
The canonical SMILES for (1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide is C[C@]12CN(Cc3cccc(Br)c3)C[C@@](C)(CN(C(=S)Nc3ccccc3)C1)C2.
What is the InChIKey of (1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide?
The InChIKey is IOFWDHJQDPSCBY-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H28BrN3S/c1-22-13-23(2,15-26(14-22)12-18-7-6-8-19(24)11-18)17-27(16-22)21(28)25-20-9-4-3-5-10-20/h3-11H,12-17H2,1-2H3,(H,25,28)/t22-,23-/m0/s1.
What are the key properties of (1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide?
(1S,5S)-7-[(3-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 (1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide is sourced from PubChem (CID 98044913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).