3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline

C23H28Cl2N2OS — CID 59898046

IUPAC3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline
SMILESC=S(C)(=O)Nc1cccc(C2(C)C3CN(CCCc4c(Cl)cccc4Cl)CC32)c1
InChIInChI=1S/C23H28Cl2N2OS/c1-23(16-7-4-8-17(13-16)26-29(2,3)28)19-14-27(15-20(19)23)12-6-9-18-21(24)10-5-11-22(18)25/h4-5,7-8,10-11,13,19-20H,2,6,9,12,14-15H2,1,3H3,(H,26,28)
InChIKeyDGNBQSMUFJGUTI-UHFFFAOYSA-N
MW451.46 g/mol
LogP5.12
Rot. Bonds7

About 3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline

3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline (PubChem CID 59898046) has the molecular formula C23H28Cl2N2OS and a molecular weight of 451.46 g/mol. Its IUPAC name is 3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline.

Molecular Properties

Compound Name3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline
PubChem CID59898046
Molecular FormulaC23H28Cl2N2OS
Molecular Weight451.46 g/mol
Exact Mass450.13
IUPAC Name3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline
SMILESC=S(C)(=O)Nc1cccc(C2(C)C3CN(CCCc4c(Cl)cccc4Cl)CC32)c1
InChIInChI=1S/C23H28Cl2N2OS/c1-23(16-7-4-8-17(13-16)26-29(2,3)28)19-14-27(15-20(19)23)12-6-9-18-21(24)10-5-11-22(18)25/h4-5,7-8,10-11,13,19-20H,2,6,9,12,14-15H2,1,3H3,(H,26,28)
InChIKeyDGNBQSMUFJGUTI-UHFFFAOYSA-N
XLogP5.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline?
The IUPAC name of 3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline (CID 59898046) is 3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline.
What is the SMILES notation for 3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline?
The canonical SMILES for 3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline is C=S(C)(=O)Nc1cccc(C2(C)C3CN(CCCc4c(Cl)cccc4Cl)CC32)c1.
What is the InChIKey of 3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline?
The InChIKey is DGNBQSMUFJGUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2OS/c1-23(16-7-4-8-17(13-16)26-29(2,3)28)19-14-27(15-20(19)23)12-6-9-18-21(24)10-5-11-22(18)25/h4-5,7-8,10-11,13,19-20H,2,6,9,12,14-15H2,1,3H3,(H,26,28).
What are the key properties of 3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline?
3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline has a molecular weight of 451.46 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2,6-dichlorophenyl)propyl]-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)aniline is sourced from PubChem (CID 59898046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).