2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide

C13H20N2OS — CID 114233387

IUPAC2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCCc1ccc(N)cc1
InChIInChI=1S/C13H20N2OS/c1-2-8-15-13(16)10-17-9-7-11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3,(H,15,16)
InChIKeyPBGQBKMSLPKACT-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.07
Rot. Bonds7

About 2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide

2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide (PubChem CID 114233387) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide
PubChem CID114233387
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCCc1ccc(N)cc1
InChIInChI=1S/C13H20N2OS/c1-2-8-15-13(16)10-17-9-7-11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3,(H,15,16)
InChIKeyPBGQBKMSLPKACT-UHFFFAOYSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-aminophenyl)propylsulfanyl]-N-propylacetamide
CID 114234291
methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
CID 43618034
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
3-(4-aminophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 61115612
methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
CID 60715884
N-[2-(4-aminophenyl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 119549649
2-[(4-aminophenyl)methylsulfonyl]-N-propylacetamide
CID 82178541
N-[2-(4-aminophenyl)ethyl]decanamide
CID 22980985
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]butanamide
CID 119549004
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]butanamide;hydrochloride
CID 119549003
(4-aminophenyl)methyl N-propylcarbamate
CID 142910481
2-[(4-aminophenyl)methyl-[2-oxo-2-(propylamino)ethyl]amino]acetamide
CID 43461145

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide?
The IUPAC name of 2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide (CID 114233387) is 2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide is CCCNC(=O)CSCCc1ccc(N)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide?
The InChIKey is PBGQBKMSLPKACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-8-15-13(16)10-17-9-7-11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3,(H,15,16).
What are the key properties of 2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide?
2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide has a molecular weight of 252.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide is sourced from PubChem (CID 114233387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).