N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide

C12H22N2OS — CID 107031276

IUPACN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide
SMILESCC(S)C(=O)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C12H22N2OS/c1-8(16)12(15)13-9-6-10-4-3-5-11(7-9)14(10)2/h8-11,16H,3-7H2,1-2H3,(H,13,15)
InChIKeyRRFNTTWNLWFRHH-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.44
Rot. Bonds2

About N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide (PubChem CID 107031276) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide
PubChem CID107031276
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide
SMILESCC(S)C(=O)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C12H22N2OS/c1-8(16)12(15)13-9-6-10-4-3-5-11(7-9)14(10)2/h8-11,16H,3-7H2,1-2H3,(H,13,15)
InChIKeyRRFNTTWNLWFRHH-UHFFFAOYSA-N
XLogP1.44
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propanamide
CID 65471987
[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 70078455
methyl N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamate
CID 115661200
2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide
CID 65471637
(2S)-N-cyclopropyl-2-sulfanylpropanamide
CID 87518275
(2R)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 79009025
(2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 65471471
2,2,3,3-tetrafluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propanamide
CID 103734026
1-(1-hydroxypropan-2-yl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 111508639
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea
CID 115662352
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
CID 67915994
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 19097464

Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide?
The IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide (CID 107031276) is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide.
What is the SMILES notation for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide?
The canonical SMILES for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide is CC(S)C(=O)NC1CC2CCCC(C1)N2C.
What is the InChIKey of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide?
The InChIKey is RRFNTTWNLWFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-8(16)12(15)13-9-6-10-4-3-5-11(7-9)14(10)2/h8-11,16H,3-7H2,1-2H3,(H,13,15).
What are the key properties of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide?
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide has a molecular weight of 242.39 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide is sourced from PubChem (CID 107031276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).