N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide

C13H19NO2S — CID 115167853

IUPACN-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide
SMILESCC(C)Oc1ccc(CNC(=O)CCS)cc1
InChIInChI=1S/C13H19NO2S/c1-10(2)16-12-5-3-11(4-6-12)9-14-13(15)7-8-17/h3-6,10,17H,7-9H2,1-2H3,(H,14,15)
InChIKeyVHAQEOCFFFHQCK-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.41
Rot. Bonds6

About N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide

N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide (PubChem CID 115167853) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide
PubChem CID115167853
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide
SMILESCC(C)Oc1ccc(CNC(=O)CCS)cc1
InChIInChI=1S/C13H19NO2S/c1-10(2)16-12-5-3-11(4-6-12)9-14-13(15)7-8-17/h3-6,10,17H,7-9H2,1-2H3,(H,14,15)
InChIKeyVHAQEOCFFFHQCK-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.41
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,N'-bis[(4-propan-2-yloxyphenyl)methyl]decanediamide
CID 43911135
N-[(4-propan-2-yloxyphenyl)methyl]tetradecanamide
CID 54792167
3-(4-methoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 52573357
N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167842
3-(3,4-dichlorophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 100595712
3-(4-methylphenyl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 30380045
N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167832
2-(4-methylphenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 43911022
2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28633501
2-[(4-methoxyphenyl)methylamino]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 54838126
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
2-amino-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 115152374

Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide (CID 115167853) is N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide is CC(C)Oc1ccc(CNC(=O)CCS)cc1.
What is the InChIKey of N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is VHAQEOCFFFHQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)16-12-5-3-11(4-6-12)9-14-13(15)7-8-17/h3-6,10,17H,7-9H2,1-2H3,(H,14,15).
What are the key properties of N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide?
N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 253.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115167853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).