2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide

C14H22N2OS — CID 114234291

IUPAC2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCCCc1cccc(N)c1
InChIInChI=1S/C14H22N2OS/c1-2-8-16-14(17)11-18-9-4-6-12-5-3-7-13(15)10-12/h3,5,7,10H,2,4,6,8-9,11,15H2,1H3,(H,16,17)
InChIKeyOPNJQSJCBOVIGJ-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.46
Rot. Bonds8

About 2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide

2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide (PubChem CID 114234291) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide
PubChem CID114234291
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCCCc1cccc(N)c1
InChIInChI=1S/C14H22N2OS/c1-2-8-16-14(17)11-18-9-4-6-12-5-3-7-13(15)10-12/h3,5,7,10H,2,4,6,8-9,11,15H2,1H3,(H,16,17)
InChIKeyOPNJQSJCBOVIGJ-UHFFFAOYSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide?
The IUPAC name of 2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide (CID 114234291) is 2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide is CCCNC(=O)CSCCCc1cccc(N)c1.
What is the InChIKey of 2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide?
The InChIKey is OPNJQSJCBOVIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-2-8-16-14(17)11-18-9-4-6-12-5-3-7-13(15)10-12/h3,5,7,10H,2,4,6,8-9,11,15H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide?
2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide has a molecular weight of 266.41 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide is sourced from PubChem (CID 114234291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).