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

C15H22N2OS — CID 114797720

IUPAC3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)N1CCC(CCO)C1
InChIInChI=1S/C15H22N2OS/c16-15(19)10-14(13-4-2-1-3-5-13)17-8-6-12(11-17)7-9-18/h1-5,12,14,18H,6-11H2,(H2,16,19)
InChIKeyWEKULWADZLJHRH-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.11
Rot. Bonds6

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

3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide (PubChem CID 114797720) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
PubChem CID114797720
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)N1CCC(CCO)C1
InChIInChI=1S/C15H22N2OS/c16-15(19)10-14(13-4-2-1-3-5-13)17-8-6-12(11-17)7-9-18/h1-5,12,14,18H,6-11H2,(H2,16,19)
InChIKeyWEKULWADZLJHRH-UHFFFAOYSA-N
XLogP2.11
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
CID 112625605
N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropanimidamide
CID 112625722
3-(azepan-1-yl)-3-phenylpropanethioamide
CID 62779278
3-(3-methoxypiperidin-1-yl)-3-phenylpropanethioamide
CID 102958108
3-(3-ethoxypiperidin-1-yl)-3-phenylpropanethioamide
CID 62780124
3-(2,6-dimethylmorpholin-4-yl)-3-phenylpropanethioamide
CID 62779115
2-[1-(2-amino-1-pyridin-3-ylethyl)pyrrolidin-3-yl]ethanol
CID 114797039
3-phenyl-3-(3-propylpyrrolidin-1-yl)propan-1-amine
CID 113417035
2-[1-(2-amino-1-thiophen-2-ylethyl)pyrrolidin-3-yl]ethanol
CID 114797177
N'-hydroxy-3-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanimidamide
CID 76949092
3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide
CID 62779946
3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide
CID 62778289

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide?
The IUPAC name of 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide (CID 114797720) is 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide?
The canonical SMILES for 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide is NC(=S)CC(c1ccccc1)N1CCC(CCO)C1.
What is the InChIKey of 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide?
The InChIKey is WEKULWADZLJHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c16-15(19)10-14(13-4-2-1-3-5-13)17-8-6-12(11-17)7-9-18/h1-5,12,14,18H,6-11H2,(H2,16,19).
What are the key properties of 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide?
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide has a molecular weight of 278.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide is sourced from PubChem (CID 114797720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).