3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide

C15H20N2O2S — CID 143243994

IUPAC3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide
SMILESCNC(CSCc1ccccc1)(C(=O)NC=O)C1CC1
InChIInChI=1S/C15H20N2O2S/c1-16-15(13-7-8-13,14(19)17-11-18)10-20-9-12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3,(H,17,18,19)
InChIKeyBBYKNKFXWQKTOS-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.56
Rot. Bonds8

About 3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide

3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide (PubChem CID 143243994) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide
PubChem CID143243994
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide
SMILESCNC(CSCc1ccccc1)(C(=O)NC=O)C1CC1
InChIInChI=1S/C15H20N2O2S/c1-16-15(13-7-8-13,14(19)17-11-18)10-20-9-12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3,(H,17,18,19)
InChIKeyBBYKNKFXWQKTOS-UHFFFAOYSA-N
XLogP1.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide?
The IUPAC name of 3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide (CID 143243994) is 3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide.
What is the SMILES notation for 3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide?
The canonical SMILES for 3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide is CNC(CSCc1ccccc1)(C(=O)NC=O)C1CC1.
What is the InChIKey of 3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide?
The InChIKey is BBYKNKFXWQKTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-16-15(13-7-8-13,14(19)17-11-18)10-20-9-12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3,(H,17,18,19).
What are the key properties of 3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide?
3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide has a molecular weight of 292.40 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide is sourced from PubChem (CID 143243994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).