3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide

C18H21NO2S — CID 110006924

IUPAC3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide
SMILESCN(C(=O)CCSCc1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C18H21NO2S/c1-19(17-5-3-2-4-6-17)18(21)11-12-22-14-16-9-7-15(13-20)8-10-16/h2-10,20H,11-14H2,1H3
InChIKeyWFBWAFRVEJCZDL-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.47
Rot. Bonds7

About 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide

3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide (PubChem CID 110006924) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide
PubChem CID110006924
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide
SMILESCN(C(=O)CCSCc1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C18H21NO2S/c1-19(17-5-3-2-4-6-17)18(21)11-12-22-14-16-9-7-15(13-20)8-10-16/h2-10,20H,11-14H2,1H3
InChIKeyWFBWAFRVEJCZDL-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-methyl-N-phenylpropanamide
CID 82111467
4-chloro-N-methyl-N-phenylbutanamide
CID 16780864
[4-(N-methylanilino)phenyl]methanol
CID 43121031
N-methyl-N-phenyl-2-pyrrol-1-ylacetamide
CID 110688597
4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181
N-methyl-N-phenylnonanamide
CID 54136731
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650111
2-[methyl-[2-(N-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43442375
ethane;N-methyl-N-phenylpent-4-ynamide
CID 90714881
N,N-diethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 83518576
3-benzylsulfanyl-N-propylpropanamide
CID 8797529
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100663164

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide?
The IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide (CID 110006924) is 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide?
The canonical SMILES for 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide is CN(C(=O)CCSCc1ccc(CO)cc1)c1ccccc1.
What is the InChIKey of 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide?
The InChIKey is WFBWAFRVEJCZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-19(17-5-3-2-4-6-17)18(21)11-12-22-14-16-9-7-15(13-20)8-10-16/h2-10,20H,11-14H2,1H3.
What are the key properties of 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide?
3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide has a molecular weight of 315.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 110006924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).