3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide

C15H23N3S — CID 64536326

IUPAC3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide
SMILESCN(C)C1CCN(CC(C(N)=S)c2ccccc2)C1
InChIInChI=1S/C15H23N3S/c1-17(2)13-8-9-18(10-13)11-14(15(16)19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H2,16,19)
InChIKeyNWERIEQAAFGWHB-UHFFFAOYSA-N
MW277.44 g/mol
LogP1.69
Rot. Bonds5

About 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide

3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide (PubChem CID 64536326) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide
PubChem CID64536326
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide
SMILESCN(C)C1CCN(CC(C(N)=S)c2ccccc2)C1
InChIInChI=1S/C15H23N3S/c1-17(2)13-8-9-18(10-13)11-14(15(16)19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H2,16,19)
InChIKeyNWERIEQAAFGWHB-UHFFFAOYSA-N
XLogP1.69
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 51.69
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-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide
CID 79166415
N,N-dimethyl-1-[2-(methylamino)-2-phenylethyl]pyrrolidin-3-amine
CID 63164036
3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide
CID 65281338
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(2-methylphenyl)ethanol
CID 55159139
1-(3-amino-2-phenylpropyl)-N,N-dimethylpiperidin-4-amine
CID 43585763
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-phenylpropanethioamide
CID 64536727
3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
CID 63067114
1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164076
1-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 107521048
1-(2-amino-2-naphthalen-1-ylethyl)-N,N-dimethylpyrrolidin-3-amine
CID 63163943
N'-hydroxy-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-phenylpropanimidamide
CID 102958325
3-[2-(2-hydroxyethyl)piperidin-1-yl]-2-phenylpropanethioamide
CID 64536512

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide?
The IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide (CID 64536326) is 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide.
What is the SMILES notation for 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide?
The canonical SMILES for 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide is CN(C)C1CCN(CC(C(N)=S)c2ccccc2)C1.
What is the InChIKey of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide?
The InChIKey is NWERIEQAAFGWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-17(2)13-8-9-18(10-13)11-14(15(16)19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H2,16,19).
What are the key properties of 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide?
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide has a molecular weight of 277.44 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide is sourced from PubChem (CID 64536326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).