2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide

C18H21NO3S — CID 51087014

IUPAC2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)C(C)SCc2ccccc2)ccc1O
InChIInChI=1S/C18H21NO3S/c1-13(23-12-14-6-4-3-5-7-14)18(21)19-11-15-8-9-16(20)17(10-15)22-2/h3-10,13,20H,11-12H2,1-2H3,(H,19,21)
InChIKeyYLHZCINCMCVDAO-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.34
Rot. Bonds7

About 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide

2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide (PubChem CID 51087014) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
PubChem CID51087014
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)C(C)SCc2ccccc2)ccc1O
InChIInChI=1S/C18H21NO3S/c1-13(23-12-14-6-4-3-5-7-14)18(21)19-11-15-8-9-16(20)17(10-15)22-2/h3-10,13,20H,11-12H2,1-2H3,(H,19,21)
InChIKeyYLHZCINCMCVDAO-UHFFFAOYSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 132656144
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 3110461
2-benzylsulfanyl-N-[[3-(difluoromethoxy)phenyl]methyl]propanamide
CID 49336481
(2S)-2-benzylsulfanyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]propanamide
CID 95300671
(2R)-2-benzylsulfanyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]propanamide
CID 95300672
2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 17435752
(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 958330
2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 2898433
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 51333903
2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4885088

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide (CID 51087014) is 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)C(C)SCc2ccccc2)ccc1O.
What is the InChIKey of 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide?
The InChIKey is YLHZCINCMCVDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(23-12-14-6-4-3-5-7-14)18(21)19-11-15-8-9-16(20)17(10-15)22-2/h3-10,13,20H,11-12H2,1-2H3,(H,19,21).
What are the key properties of 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide?
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide has a molecular weight of 331.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 51087014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).