N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide

C13H18N2OS — CID 117033086

IUPACN-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC2CCNC2)cc1
InChIInChI=1S/C13H18N2OS/c1-10(16)15-12-2-4-13(5-3-12)17-9-11-6-7-14-8-11/h2-5,11,14H,6-9H2,1H3,(H,15,16)
InChIKeyNKLXNIMPDDTYHM-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.35
Rot. Bonds4

About N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide

N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide (PubChem CID 117033086) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide
PubChem CID117033086
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC2CCNC2)cc1
InChIInChI=1S/C13H18N2OS/c1-10(16)15-12-2-4-13(5-3-12)17-9-11-6-7-14-8-11/h2-5,11,14H,6-9H2,1H3,(H,15,16)
InChIKeyNKLXNIMPDDTYHM-UHFFFAOYSA-N
XLogP2.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(piperidin-4-ylmethylsulfanyl)phenyl]acetamide
CID 82303870
N-[4-(pyrrolidin-2-ylmethylsulfanyl)phenyl]acetamide
CID 82297605
N-[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenyl]acetamide
CID 86321304
3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 23184280
4-(pyrrolidin-3-ylmethylsulfanyl)pyridine;hydrochloride
CID 71303201
N-(4-propan-2-ylphenyl)-2-pyrrolidin-3-ylacetamide
CID 58770019
2-(4-acetamidophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylpropanamide
CID 119552617
3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
CID 72716539
2-(4-acetamidophenyl)sulfanyl-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119557523
N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]acetamide
CID 86322818
3-[(4-methoxy-3-methylphenyl)sulfanylmethyl]pyrrolidine
CID 117033074
1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563054

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide?
The IUPAC name of N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide (CID 117033086) is N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide?
The canonical SMILES for N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide is CC(=O)Nc1ccc(SCC2CCNC2)cc1.
What is the InChIKey of N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide?
The InChIKey is NKLXNIMPDDTYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10(16)15-12-2-4-13(5-3-12)17-9-11-6-7-14-8-11/h2-5,11,14H,6-9H2,1H3,(H,15,16).
What are the key properties of N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide?
N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide has a molecular weight of 250.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 117033086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).