2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide

C13H20N2OS — CID 114233854

IUPAC2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSc1ccc(C(N)CC)cc1
InChIInChI=1S/C13H20N2OS/c1-3-12(14)10-5-7-11(8-6-10)17-9-13(16)15-4-2/h5-8,12H,3-4,9,14H2,1-2H3,(H,15,16)
InChIKeyQCMCKPWKGSLABR-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.32
Rot. Bonds6

About 2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide

2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide (PubChem CID 114233854) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide
PubChem CID114233854
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSc1ccc(C(N)CC)cc1
InChIInChI=1S/C13H20N2OS/c1-3-12(14)10-5-7-11(8-6-10)17-9-13(16)15-4-2/h5-8,12H,3-4,9,14H2,1-2H3,(H,15,16)
InChIKeyQCMCKPWKGSLABR-UHFFFAOYSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetamidophenyl)sulfanyl-N-ethylacetamide
CID 35964472
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 119527201
2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfanyl-N-ethylacetamide
CID 114234940
2-[4-amino-3-(trifluoromethyl)phenyl]sulfanyl-N-ethylacetamide
CID 114233133
2-(4-aminophenyl)sulfanyl-N-pentan-3-ylacetamide
CID 54956909
N-(2-aminopropyl)-2-phenylsulfanylacetamide
CID 63731692
N-(2-ethylbutyl)-2-phenylsulfanylacetamide
CID 115612630
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 28956181
3-amino-3-(4-ethylsulfanylphenyl)-N'-methylpropanehydrazide
CID 116849699
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
2-amino-2-(4-ethylsulfanylphenyl)ethanol
CID 77129802

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide?
The IUPAC name of 2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide (CID 114233854) is 2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide.
What is the SMILES notation for 2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide?
The canonical SMILES for 2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide is CCNC(=O)CSc1ccc(C(N)CC)cc1.
What is the InChIKey of 2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide?
The InChIKey is QCMCKPWKGSLABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-12(14)10-5-7-11(8-6-10)17-9-13(16)15-4-2/h5-8,12H,3-4,9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide?
2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide has a molecular weight of 252.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminopropyl)phenyl]sulfanyl-N-ethylacetamide is sourced from PubChem (CID 114233854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).