3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide

C17H25N3S — CID 79166415

IUPAC3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide
SMILESCN1C2CCC1CN(CC(C(N)=S)c1ccccc1)CC2
InChIInChI=1S/C17H25N3S/c1-19-14-7-8-15(19)11-20(10-9-14)12-16(17(18)21)13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3,(H2,18,21)
InChIKeyLJFTTWIMVQTRAS-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.22
Rot. Bonds4

About 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide

3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide (PubChem CID 79166415) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide
PubChem CID79166415
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide
SMILESCN1C2CCC1CN(CC(C(N)=S)c1ccccc1)CC2
InChIInChI=1S/C17H25N3S/c1-19-14-7-8-15(19)11-20(10-9-14)12-16(17(18)21)13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3,(H2,18,21)
InChIKeyLJFTTWIMVQTRAS-UHFFFAOYSA-N
XLogP2.22
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide
CID 64536326
3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide
CID 65281338
N'-hydroxy-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-phenylpropanimidamide
CID 102958325
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
CID 64566086
3-(3-methyl-2-oxoimidazolidin-1-yl)-2-phenylpropanethioamide
CID 64535741
3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
CID 63067114
(1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 91839382
3-[2-(2-hydroxyethyl)piperidin-1-yl]-2-phenylpropanethioamide
CID 64536512
2-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-ol
CID 79170623
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
CID 103976377
2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-phenylpropan-1-ol
CID 79174920

Frequently Asked Questions

What is the IUPAC name of 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide?
The IUPAC name of 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide (CID 79166415) is 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide.
What is the SMILES notation for 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide?
The canonical SMILES for 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide is CN1C2CCC1CN(CC(C(N)=S)c1ccccc1)CC2.
What is the InChIKey of 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide?
The InChIKey is LJFTTWIMVQTRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-19-14-7-8-15(19)11-20(10-9-14)12-16(17(18)21)13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3,(H2,18,21).
What are the key properties of 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide?
3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide has a molecular weight of 303.47 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide is sourced from PubChem (CID 79166415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).