3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide

C14H22N2OS — CID 66218595

IUPAC3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide
SMILESCC(C)(CSCCCN)C(=O)Nc1ccccc1
InChIInChI=1S/C14H22N2OS/c1-14(2,11-18-10-6-9-15)13(17)16-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11,15H2,1-2H3,(H,16,17)
InChIKeyRIPYXQYKPQNMLI-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.73
Rot. Bonds7

About 3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide

3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide (PubChem CID 66218595) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide.

Molecular Properties

Compound Name3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide
PubChem CID66218595
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide
SMILESCC(C)(CSCCCN)C(=O)Nc1ccccc1
InChIInChI=1S/C14H22N2OS/c1-14(2,11-18-10-6-9-15)13(17)16-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11,15H2,1-2H3,(H,16,17)
InChIKeyRIPYXQYKPQNMLI-UHFFFAOYSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide?
The IUPAC name of 3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide (CID 66218595) is 3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide.
What is the SMILES notation for 3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide?
The canonical SMILES for 3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide is CC(C)(CSCCCN)C(=O)Nc1ccccc1.
What is the InChIKey of 3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide?
The InChIKey is RIPYXQYKPQNMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-14(2,11-18-10-6-9-15)13(17)16-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11,15H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide?
3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide has a molecular weight of 266.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide is sourced from PubChem (CID 66218595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).