4-(2-phenylsulfanylethylamino)butanamide

C12H18N2OS — CID 79214062

IUPAC4-(2-phenylsulfanylethylamino)butanamide
SMILESNC(=O)CCCNCCSc1ccccc1
InChIInChI=1S/C12H18N2OS/c13-12(15)7-4-8-14-9-10-16-11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10H2,(H2,13,15)
InChIKeyYXTQEOHZXWTBAE-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.63
Rot. Bonds8

About 4-(2-phenylsulfanylethylamino)butanamide

4-(2-phenylsulfanylethylamino)butanamide (PubChem CID 79214062) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethylamino)butanamide.

Molecular Properties

Compound Name4-(2-phenylsulfanylethylamino)butanamide
PubChem CID79214062
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-(2-phenylsulfanylethylamino)butanamide
SMILESNC(=O)CCCNCCSc1ccccc1
InChIInChI=1S/C12H18N2OS/c13-12(15)7-4-8-14-9-10-16-11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10H2,(H2,13,15)
InChIKeyYXTQEOHZXWTBAE-UHFFFAOYSA-N
XLogP1.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.63
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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Related Compounds

2-[2-(2-phenylsulfanylethylamino)ethoxy]acetamide
CID 114162393
2-(2-phenylsulfanylethylamino)ethylurea
CID 83113958
N'-(2-phenylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 11708797
N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
CID 45261767
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60669246
4-bromo-N-(2-phenylsulfanylethyl)butan-1-amine
CID 106844751
N-cyclopropyl-3-(2-phenylsulfanylethylamino)propanamide
CID 55098586
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine
CID 113327389
2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid
CID 115461678
ethyl 2-(2-phenylsulfanylethylamino)acetate
CID 60681841

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylethylamino)butanamide?
The IUPAC name of 4-(2-phenylsulfanylethylamino)butanamide (CID 79214062) is 4-(2-phenylsulfanylethylamino)butanamide.
What is the SMILES notation for 4-(2-phenylsulfanylethylamino)butanamide?
The canonical SMILES for 4-(2-phenylsulfanylethylamino)butanamide is NC(=O)CCCNCCSc1ccccc1.
What is the InChIKey of 4-(2-phenylsulfanylethylamino)butanamide?
The InChIKey is YXTQEOHZXWTBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c13-12(15)7-4-8-14-9-10-16-11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10H2,(H2,13,15).
What are the key properties of 4-(2-phenylsulfanylethylamino)butanamide?
4-(2-phenylsulfanylethylamino)butanamide has a molecular weight of 238.36 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethylamino)butanamide is sourced from PubChem (CID 79214062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).