3-benzylsulfanyl-N-propylpropanamide

C13H19NOS — CID 8797529

IUPAC3-benzylsulfanyl-N-propylpropanamide
SMILESCCCNC(=O)CCSCc1ccccc1
InChIInChI=1S/C13H19NOS/c1-2-9-14-13(15)8-10-16-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,15)
InChIKeyFARJSYOIRMMPBX-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.84
Rot. Bonds7

About 3-benzylsulfanyl-N-propylpropanamide

3-benzylsulfanyl-N-propylpropanamide (PubChem CID 8797529) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-propylpropanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-propylpropanamide
PubChem CID8797529
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-benzylsulfanyl-N-propylpropanamide
SMILESCCCNC(=O)CCSCc1ccccc1
InChIInChI=1S/C13H19NOS/c1-2-9-14-13(15)8-10-16-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,15)
InChIKeyFARJSYOIRMMPBX-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548401
6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
CID 155032599
benzene;molecular hydrogen;2-phenyl-N-propylacetamide
CID 144955399
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
bicyclo[2.2.0]hexa-1,3,5-triene;2-phenyl-N-propylacetamide
CID 175085430
N'-benzyl-N-propylpropanediamide
CID 108940601
2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132664236
4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181
N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 8749612

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-propylpropanamide?
The IUPAC name of 3-benzylsulfanyl-N-propylpropanamide (CID 8797529) is 3-benzylsulfanyl-N-propylpropanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-propylpropanamide?
The canonical SMILES for 3-benzylsulfanyl-N-propylpropanamide is CCCNC(=O)CCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-N-propylpropanamide?
The InChIKey is FARJSYOIRMMPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-9-14-13(15)8-10-16-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,15).
What are the key properties of 3-benzylsulfanyl-N-propylpropanamide?
3-benzylsulfanyl-N-propylpropanamide has a molecular weight of 237.37 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-propylpropanamide is sourced from PubChem (CID 8797529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).