N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine

C18H23NS — CID 10424084

IUPACN-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine
SMILESCCN(CC)C(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H23NS/c1-3-19(4-2)18(17-13-9-6-10-14-17)20-15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3
InChIKeyVGQWGNNGYPYWDZ-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.96
Rot. Bonds7

About N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine

N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine (PubChem CID 10424084) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine
PubChem CID10424084
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine
SMILESCCN(CC)C(SCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H23NS/c1-3-19(4-2)18(17-13-9-6-10-14-17)20-15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3
InChIKeyVGQWGNNGYPYWDZ-UHFFFAOYSA-N
XLogP4.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-tetraethyl-1,2-diphenylethane-1,2-diamine
CID 595707
(1-benzylsulfanyl-2-methylpropyl)benzene
CID 13107886
1-benzylsulfanyl-N,N-dimethyl-1-phenylbutan-2-amine
CID 132598952
N,N-diethyl-4-phenylbutan-2-amine
CID 567866
N,N-diethyl-1-phenylethanamine;nitroxyl
CID 144554786
(2S)-2-benzylsulfanylbutanal
CID 102216800
N,N-diethyl-1-phenylpropan-2-amine
CID 521361
1,4-bis(2-benzylsulfanyl-2-phenylethyl)benzene
CID 19795291
2-benzylsulfanyl-3-methyl-1-phenylbutan-1-amine
CID 64622173
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
(2S)-2-benzylsulfanylpentan-1-amine
CID 100977725
(2R)-2-(diethylamino)-2-phenylethanol
CID 13119692

Frequently Asked Questions

What is the IUPAC name of N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine?
The IUPAC name of N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine (CID 10424084) is N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine.
What is the SMILES notation for N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine?
The canonical SMILES for N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine is CCN(CC)C(SCc1ccccc1)c1ccccc1.
What is the InChIKey of N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine?
The InChIKey is VGQWGNNGYPYWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-3-19(4-2)18(17-13-9-6-10-14-17)20-15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3.
What are the key properties of N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine?
N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine has a molecular weight of 285.46 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzylsulfanyl(phenyl)methyl]-N-ethylethanamine is sourced from PubChem (CID 10424084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).