N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide

C15H19NO2S — CID 55201169

IUPACN-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)Nc1ccc(C)c(C#CCCO)c1
InChIInChI=1S/C15H19NO2S/c1-12-6-7-14(16-15(18)8-10-19-2)11-13(12)5-3-4-9-17/h6-7,11,17H,4,8-10H2,1-2H3,(H,16,18)
InChIKeyNJBDLDRAECYJFT-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.42
Rot. Bonds5

About N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide

N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide (PubChem CID 55201169) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide
PubChem CID55201169
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameN-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)Nc1ccc(C)c(C#CCCO)c1
InChIInChI=1S/C15H19NO2S/c1-12-6-7-14(16-15(18)8-10-19-2)11-13(12)5-3-4-9-17/h6-7,11,17H,4,8-10H2,1-2H3,(H,16,18)
InChIKeyNJBDLDRAECYJFT-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylsulfanyl-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
CID 63334317
ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
CID 55201745
1-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 63333834
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-3-methoxypropanamide
CID 62590421
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
CID 63333873
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 63334275
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide
CID 60804946
2-chloro-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 106688725
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
CID 60804215
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopentanesulfonamide
CID 105361521
methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 104780900

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide (CID 55201169) is N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide is CSCCC(=O)Nc1ccc(C)c(C#CCCO)c1.
What is the InChIKey of N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide?
The InChIKey is NJBDLDRAECYJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-12-6-7-14(16-15(18)8-10-19-2)11-13(12)5-3-4-9-17/h6-7,11,17H,4,8-10H2,1-2H3,(H,16,18).
What are the key properties of N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide?
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide has a molecular weight of 277.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 55201169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).