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

C15H22N2OS — CID 45271853

IUPAC2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCCCN(C(=O)c1ccccc1SC)[C@H]1CCNC1
InChIInChI=1S/C15H22N2OS/c1-3-10-17(12-8-9-16-11-12)15(18)13-6-4-5-7-14(13)19-2/h4-7,12,16H,3,8-11H2,1-2H3/t12-/m0/s1
InChIKeyBBNHSIZBHGYEBG-LBPRGKRZSA-N
MW278.42 g/mol
LogP2.62
Rot. Bonds5

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

2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 45271853) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide
PubChem CID45271853
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCCCN(C(=O)c1ccccc1SC)[C@H]1CCNC1
InChIInChI=1S/C15H22N2OS/c1-3-10-17(12-8-9-16-11-12)15(18)13-6-4-5-7-14(13)19-2/h4-7,12,16H,3,8-11H2,1-2H3/t12-/m0/s1
InChIKeyBBNHSIZBHGYEBG-LBPRGKRZSA-N
XLogP2.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 45271853) is 2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide is CCCN(C(=O)c1ccccc1SC)[C@H]1CCNC1.
What is the InChIKey of 2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
The InChIKey is BBNHSIZBHGYEBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-10-17(12-8-9-16-11-12)15(18)13-6-4-5-7-14(13)19-2/h4-7,12,16H,3,8-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 278.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-propyl-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 45271853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).