2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide

C13H18N2O3S2 — CID 79185925

IUPAC2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1
InChIInChI=1S/C13H18N2O3S2/c14-13(19)8-10-3-5-12(6-4-10)20(17,18)15-7-1-2-11(15)9-16/h3-6,11,16H,1-2,7-9H2,(H2,14,19)
InChIKeyPSERHSRXIHHZDM-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.66
Rot. Bonds5

About 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide

2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide (PubChem CID 79185925) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide
PubChem CID79185925
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1
InChIInChI=1S/C13H18N2O3S2/c14-13(19)8-10-3-5-12(6-4-10)20(17,18)15-7-1-2-11(15)9-16/h3-6,11,16H,1-2,7-9H2,(H2,14,19)
InChIKeyPSERHSRXIHHZDM-UHFFFAOYSA-N
XLogP0.66
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]ethanethioamide
CID 79203713
[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 107858899
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol;ethane
CID 143517096
2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide
CID 79186250
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
CID 61409237
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 62479576
2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide
CID 104967500
2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide
CID 79203709
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide?
The IUPAC name of 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide (CID 79185925) is 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide?
The canonical SMILES for 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide is NC(=S)Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1.
What is the InChIKey of 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide?
The InChIKey is PSERHSRXIHHZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c14-13(19)8-10-3-5-12(6-4-10)20(17,18)15-7-1-2-11(15)9-16/h3-6,11,16H,1-2,7-9H2,(H2,14,19).
What are the key properties of 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide?
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide has a molecular weight of 314.43 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide is sourced from PubChem (CID 79185925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).