2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide

C12H16N2OS — CID 79688478

IUPAC2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide
SMILESCSc1ccccc1C(=O)N[C@@H]1CCNC1
InChIInChI=1S/C12H16N2OS/c1-16-11-5-3-2-4-10(11)12(15)14-9-6-7-13-8-9/h2-5,9,13H,6-8H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyVPHZQPFIUDSBRG-SECBINFHSA-N
MW236.34 g/mol
LogP1.50
Rot. Bonds3

About 2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide

2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide (PubChem CID 79688478) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide
PubChem CID79688478
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide
SMILESCSc1ccccc1C(=O)N[C@@H]1CCNC1
InChIInChI=1S/C12H16N2OS/c1-16-11-5-3-2-4-10(11)12(15)14-9-6-7-13-8-9/h2-5,9,13H,6-8H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyVPHZQPFIUDSBRG-SECBINFHSA-N
XLogP1.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-N-(6-oxopiperidin-3-yl)benzamide
CID 62898689
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119450088
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450087
2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564481
2-methylsulfonyl-N-pyrrolidin-3-ylbenzamide
CID 119450814
N-[(3S)-pyrrolidin-3-yl]naphthalene-1-carboxamide
CID 79689471
2-phenylsulfanyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119389903
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride
CID 119452204
3-bromo-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79688434
2-chloro-3-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 81461356
3-chloro-2-fluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 81265233
3-chloro-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107098265

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide (CID 79688478) is 2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide is CSc1ccccc1C(=O)N[C@@H]1CCNC1.
What is the InChIKey of 2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide?
The InChIKey is VPHZQPFIUDSBRG-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-16-11-5-3-2-4-10(11)12(15)14-9-6-7-13-8-9/h2-5,9,13H,6-8H2,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of 2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide?
2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide has a molecular weight of 236.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 79688478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).