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

C15H22N2OS — CID 112625605

IUPAC3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
SMILESCC(O)C1CCN(C(CC(N)=S)c2ccccc2)C1
InChIInChI=1S/C15H22N2OS/c1-11(18)13-7-8-17(10-13)14(9-15(16)19)12-5-3-2-4-6-12/h2-6,11,13-14,18H,7-10H2,1H3,(H2,16,19)
InChIKeyCEJITZHDTSDPHE-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.11
Rot. Bonds5

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

3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide (PubChem CID 112625605) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
PubChem CID112625605
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
SMILESCC(O)C1CCN(C(CC(N)=S)c2ccccc2)C1
InChIInChI=1S/C15H22N2OS/c1-11(18)13-7-8-17(10-13)14(9-15(16)19)12-5-3-2-4-6-12/h2-6,11,13-14,18H,7-10H2,1H3,(H2,16,19)
InChIKeyCEJITZHDTSDPHE-UHFFFAOYSA-N
XLogP2.11
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
CID 114797720
3-(3-ethoxypiperidin-1-yl)-3-phenylpropanethioamide
CID 62780124
3-(3-methoxypiperidin-1-yl)-3-phenylpropanethioamide
CID 102958108
3-(azepan-1-yl)-3-phenylpropanethioamide
CID 62779278
3-(2,6-dimethylmorpholin-4-yl)-3-phenylpropanethioamide
CID 62779115
1-[1-[2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]ethanol
CID 112624625
3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide
CID 62778289
3-phenyl-3-(4-propan-2-ylpiperidin-1-yl)propan-1-amine
CID 103494242
3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide
CID 62779946
(3R)-1-(1-phenylpropyl)pyrrolidin-3-ol
CID 111332576
3-(3-methylpyrrolidin-1-yl)-3-phenylpropanoic acid
CID 63068810
N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide
CID 76981291

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide?
The IUPAC name of 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide (CID 112625605) is 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide?
The canonical SMILES for 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide is CC(O)C1CCN(C(CC(N)=S)c2ccccc2)C1.
What is the InChIKey of 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide?
The InChIKey is CEJITZHDTSDPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11(18)13-7-8-17(10-13)14(9-15(16)19)12-5-3-2-4-6-12/h2-6,11,13-14,18H,7-10H2,1H3,(H2,16,19).
What are the key properties of 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide?
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide has a molecular weight of 278.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide is sourced from PubChem (CID 112625605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).