3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide

C17H20N2OS — CID 43664717

IUPAC3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide
SMILESCSc1ccc(C(C)NCc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C17H20N2OS/c1-12(14-6-8-16(21-2)9-7-14)19-11-13-4-3-5-15(10-13)17(18)20/h3-10,12,19H,11H2,1-2H3,(H2,18,20)
InChIKeyFIAAXNVDNVWQQQ-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.36
Rot. Bonds6

About 3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide

3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide (PubChem CID 43664717) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide
PubChem CID43664717
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide
SMILESCSc1ccc(C(C)NCc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C17H20N2OS/c1-12(14-6-8-16(21-2)9-7-14)19-11-13-4-3-5-15(10-13)17(18)20/h3-10,12,19H,11H2,1-2H3,(H2,18,20)
InChIKeyFIAAXNVDNVWQQQ-UHFFFAOYSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide?
The IUPAC name of 3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide (CID 43664717) is 3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide.
What is the SMILES notation for 3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide?
The canonical SMILES for 3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide is CSc1ccc(C(C)NCc2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide?
The InChIKey is FIAAXNVDNVWQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12(14-6-8-16(21-2)9-7-14)19-11-13-4-3-5-15(10-13)17(18)20/h3-10,12,19H,11H2,1-2H3,(H2,18,20).
What are the key properties of 3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide?
3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide has a molecular weight of 300.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide is sourced from PubChem (CID 43664717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).