2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide

C13H18N2OS — CID 80564481

IUPAC2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide
SMILESCSc1ccccc1C(=O)NCC1CCNC1
InChIInChI=1S/C13H18N2OS/c1-17-12-5-3-2-4-11(12)13(16)15-9-10-6-7-14-8-10/h2-5,10,14H,6-9H2,1H3,(H,15,16)
InChIKeyWUKUYOZZKQEVTI-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.75
Rot. Bonds4

About 2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide

2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide (PubChem CID 80564481) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide
PubChem CID80564481
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide
SMILESCSc1ccccc1C(=O)NCC1CCNC1
InChIInChI=1S/C13H18N2OS/c1-17-12-5-3-2-4-11(12)13(16)15-9-10-6-7-14-8-10/h2-5,10,14H,6-9H2,1H3,(H,15,16)
InChIKeyWUKUYOZZKQEVTI-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79688478
2-phenylsulfanyl-N-(piperidin-3-ylmethyl)benzamide
CID 119464048
N-[(3-chlorocyclopentyl)methyl]-2-methylsulfanylbenzamide
CID 106127010
2-methyl-N-(pyrrolidin-3-ylmethyl)pyridine-3-carboxamide
CID 80564265
3-chloro-2-fluoro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 81267075
2-oxo-N-(pyrrolidin-3-ylmethyl)-1H-pyridine-3-carboxamide
CID 80564171
N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide
CID 114147792
2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564595
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(piperidin-3-ylmethyl)benzamide
CID 119461768
2,4,5-trimethyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 115271836
N-(pyrrolidin-3-ylmethyl)-1H-indole-7-carboxamide
CID 80564493
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide (CID 80564481) is 2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide is CSc1ccccc1C(=O)NCC1CCNC1.
What is the InChIKey of 2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide?
The InChIKey is WUKUYOZZKQEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-17-12-5-3-2-4-11(12)13(16)15-9-10-6-7-14-8-10/h2-5,10,14H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide?
2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide has a molecular weight of 250.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide is sourced from PubChem (CID 80564481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).