1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide

C23H28N4S2 — CID 2215176

IUPAC1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
SMILESCC12CN(C(=S)Nc3ccccc3)CC(C)(CN(C(=S)Nc3ccccc3)C1)C2
InChIInChI=1S/C23H28N4S2/c1-22-13-23(2,16-26(14-22)20(28)24-18-9-5-3-6-10-18)17-27(15-22)21(29)25-19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyBUCMSGAUOWAVQA-UHFFFAOYSA-N
MW424.64 g/mol
LogP4.81
Rot. Bonds2

About 1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide

1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide (PubChem CID 2215176) has the molecular formula C23H28N4S2 and a molecular weight of 424.64 g/mol. Its IUPAC name is 1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide.

Molecular Properties

Compound Name1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
PubChem CID2215176
Molecular FormulaC23H28N4S2
Molecular Weight424.64 g/mol
Exact Mass424.18
IUPAC Name1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
SMILESCC12CN(C(=S)Nc3ccccc3)CC(C)(CN(C(=S)Nc3ccccc3)C1)C2
InChIInChI=1S/C23H28N4S2/c1-22-13-23(2,16-26(14-22)20(28)24-18-9-5-3-6-10-18)17-27(15-22)21(29)25-19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyBUCMSGAUOWAVQA-UHFFFAOYSA-N
XLogP4.81
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
CID 1100287
(1S,5S)-7-[(3-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
CID 98044913
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460
(1S,5R)-5,7,7-trimethyl-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carbothioamide
CID 99129498
N-phenylmorpholine-4-carbothioamide
CID 139054920
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
CID 3003989
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 115667354
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
CID 45366684

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide?
The IUPAC name of 1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide (CID 2215176) is 1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide.
What is the SMILES notation for 1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide?
The canonical SMILES for 1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide is CC12CN(C(=S)Nc3ccccc3)CC(C)(CN(C(=S)Nc3ccccc3)C1)C2.
What is the InChIKey of 1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide?
The InChIKey is BUCMSGAUOWAVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S2/c1-22-13-23(2,16-26(14-22)20(28)24-18-9-5-3-6-10-18)17-27(15-22)21(29)25-19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide?
1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide has a molecular weight of 424.64 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide is sourced from PubChem (CID 2215176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).