N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide

C14H21NO2S — CID 115167836

IUPACN-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide
SMILESCOc1ccc(C(C)C)cc1CNC(=O)CCS
InChIInChI=1S/C14H21NO2S/c1-10(2)11-4-5-13(17-3)12(8-11)9-15-14(16)6-7-18/h4-5,8,10,18H,6-7,9H2,1-3H3,(H,15,16)
InChIKeyFFVWXOHDAWQNJO-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.75
Rot. Bonds6

About N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide

N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide (PubChem CID 115167836) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide
PubChem CID115167836
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide
SMILESCOc1ccc(C(C)C)cc1CNC(=O)CCS
InChIInChI=1S/C14H21NO2S/c1-10(2)11-4-5-13(17-3)12(8-11)9-15-14(16)6-7-18/h4-5,8,10,18H,6-7,9H2,1-3H3,(H,15,16)
InChIKeyFFVWXOHDAWQNJO-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide
CID 115167149
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-(methylamino)propanamide
CID 115153227
2-hydroxy-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 94687136
N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide
CID 115167821
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628
N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167838
[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol
CID 115227896
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
CID 115235635
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
CID 115218601
2-amino-3-[(2-methoxy-5-propan-2-ylphenyl)methylamino]propanoic acid
CID 115240663
N-cyclopentyl-2-(2-methoxy-5-propan-2-ylphenyl)acetamide
CID 110767613
2-(2-methoxy-5-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 110767628

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide (CID 115167836) is N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide is COc1ccc(C(C)C)cc1CNC(=O)CCS.
What is the InChIKey of N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is FFVWXOHDAWQNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)11-4-5-13(17-3)12(8-11)9-15-14(16)6-7-18/h4-5,8,10,18H,6-7,9H2,1-3H3,(H,15,16).
What are the key properties of N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide?
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 267.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115167836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).