4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide

C15H24N2OS — CID 64663796

IUPAC4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide
SMILESCCNC(C)c1cccc(SCCCC(=O)NC)c1
InChIInChI=1S/C15H24N2OS/c1-4-17-12(2)13-7-5-8-14(11-13)19-10-6-9-15(18)16-3/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3,(H,16,18)
InChIKeyCONMDVQSXJBZOZ-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.98
Rot. Bonds8

About 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide

4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide (PubChem CID 64663796) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide.

Molecular Properties

Compound Name4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide
PubChem CID64663796
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide
SMILESCCNC(C)c1cccc(SCCCC(=O)NC)c1
InChIInChI=1S/C15H24N2OS/c1-4-17-12(2)13-7-5-8-14(11-13)19-10-6-9-15(18)16-3/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3,(H,16,18)
InChIKeyCONMDVQSXJBZOZ-UHFFFAOYSA-N
XLogP2.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.98
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

N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
6-[3-[1-(ethylamino)ethyl]phenyl]sulfanylhexan-1-ol
CID 107707219
5-[3-[1-(ethylamino)ethyl]phenyl]sulfanylpentan-1-ol
CID 64665070
4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349601
3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide
CID 64662146
4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349537
N-butan-2-yl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanylpropanamide
CID 64665498
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527
N-cyclopropyl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylacetamide
CID 64665708
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
CID 64663802
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
4-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 64661544

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide?
The IUPAC name of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide (CID 64663796) is 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide.
What is the SMILES notation for 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide?
The canonical SMILES for 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide is CCNC(C)c1cccc(SCCCC(=O)NC)c1.
What is the InChIKey of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide?
The InChIKey is CONMDVQSXJBZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-4-17-12(2)13-7-5-8-14(11-13)19-10-6-9-15(18)16-3/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3,(H,16,18).
What are the key properties of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide?
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide has a molecular weight of 280.44 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide is sourced from PubChem (CID 64663796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).