4-benzylsulfanyl-2-(ethylamino)butanamide

C13H20N2OS — CID 63034827

IUPAC4-benzylsulfanyl-2-(ethylamino)butanamide
SMILESCCNC(CCSCc1ccccc1)C(N)=O
InChIInChI=1S/C13H20N2OS/c1-2-15-12(13(14)16)8-9-17-10-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H2,14,16)
InChIKeyJTEZXJMNJPEHBG-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.77
Rot. Bonds8

About 4-benzylsulfanyl-2-(ethylamino)butanamide

4-benzylsulfanyl-2-(ethylamino)butanamide (PubChem CID 63034827) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-(ethylamino)butanamide.

Molecular Properties

Compound Name4-benzylsulfanyl-2-(ethylamino)butanamide
PubChem CID63034827
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-benzylsulfanyl-2-(ethylamino)butanamide
SMILESCCNC(CCSCc1ccccc1)C(N)=O
InChIInChI=1S/C13H20N2OS/c1-2-15-12(13(14)16)8-9-17-10-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H2,14,16)
InChIKeyJTEZXJMNJPEHBG-UHFFFAOYSA-N
XLogP1.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-benzylsulfanyl-2-(ethylamino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
4-(4-chlorophenyl)sulfanyl-2-(ethylamino)butanamide
CID 63035351
2-(ethylamino)-3-[methyl(2-phenylethyl)amino]propanamide
CID 65487669
1-benzylsulfanylhexan-3-amine
CID 178163161
(2S)-2-(benzylamino)butanamide
CID 131998527
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167
2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960
4-butan-2-ylsulfanyl-2-(ethylamino)butanamide
CID 63033750
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide
CID 115478922
(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid
CID 122037855

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-(ethylamino)butanamide?
The IUPAC name of 4-benzylsulfanyl-2-(ethylamino)butanamide (CID 63034827) is 4-benzylsulfanyl-2-(ethylamino)butanamide.
What is the SMILES notation for 4-benzylsulfanyl-2-(ethylamino)butanamide?
The canonical SMILES for 4-benzylsulfanyl-2-(ethylamino)butanamide is CCNC(CCSCc1ccccc1)C(N)=O.
What is the InChIKey of 4-benzylsulfanyl-2-(ethylamino)butanamide?
The InChIKey is JTEZXJMNJPEHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-15-12(13(14)16)8-9-17-10-11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H2,14,16).
What are the key properties of 4-benzylsulfanyl-2-(ethylamino)butanamide?
4-benzylsulfanyl-2-(ethylamino)butanamide has a molecular weight of 252.38 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-(ethylamino)butanamide is sourced from PubChem (CID 63034827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).