[4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine

C21H24N2S2 — CID 142934607

IUPAC[4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine
SMILESCSc1ccccc1CN(Cc1ccc(CN)cc1)Cc1ccsc1
InChIInChI=1S/C21H24N2S2/c1-24-21-5-3-2-4-20(21)15-23(14-19-10-11-25-16-19)13-18-8-6-17(12-22)7-9-18/h2-11,16H,12-15,22H2,1H3
InChIKeyKPJKGCWXHYZQQY-UHFFFAOYSA-N
MW368.57 g/mol
LogP5.13
Rot. Bonds8

About [4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine

[4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine (PubChem CID 142934607) has the molecular formula C21H24N2S2 and a molecular weight of 368.57 g/mol. Its IUPAC name is [4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine
PubChem CID142934607
Molecular FormulaC21H24N2S2
Molecular Weight368.57 g/mol
Exact Mass368.14
IUPAC Name[4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine
SMILESCSc1ccccc1CN(Cc1ccc(CN)cc1)Cc1ccsc1
InChIInChI=1S/C21H24N2S2/c1-24-21-5-3-2-4-20(21)15-23(14-19-10-11-25-16-19)13-18-8-6-17(12-22)7-9-18/h2-11,16H,12-15,22H2,1H3
InChIKeyKPJKGCWXHYZQQY-UHFFFAOYSA-N
XLogP5.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol
CID 142934523
1-(2-methylsulfanylphenyl)-3-thiophen-3-ylpropan-1-amine
CID 115857234
N'-(2-aminoethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62923287
N-[[2-(aminomethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61433648
thiophen-3-ylmethanamine;dihydrochloride
CID 21114568
N'-ethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 103102209
2-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646264
[3-[(dibenzylamino)methyl]phenyl]methanamine
CID 39147916
N-methyl-1-thiophen-3-ylmethanamine;phenylmethanamine
CID 142969768
3-[2-chloro-2-(2-methylsulfanylphenyl)ethyl]thiophene
CID 79205323
[4-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]methanamine
CID 142934357
2-(diethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 43729313

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine?
The IUPAC name of [4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine (CID 142934607) is [4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine.
What is the SMILES notation for [4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine?
The canonical SMILES for [4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine is CSc1ccccc1CN(Cc1ccc(CN)cc1)Cc1ccsc1.
What is the InChIKey of [4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine?
The InChIKey is KPJKGCWXHYZQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2S2/c1-24-21-5-3-2-4-20(21)15-23(14-19-10-11-25-16-19)13-18-8-6-17(12-22)7-9-18/h2-11,16H,12-15,22H2,1H3.
What are the key properties of [4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine?
[4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine has a molecular weight of 368.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methylsulfanylphenyl)methyl-(thiophen-3-ylmethyl)amino]methyl]phenyl]methanamine is sourced from PubChem (CID 142934607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).