2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine

C16H34N4S — CID 79952654

IUPAC2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(C2(CN)CSCCC2(C)C)CC1
InChIInChI=1S/C16H34N4S/c1-15(2)5-12-21-14-16(15,13-17)20-10-8-19(9-11-20)7-6-18(3)4/h5-14,17H2,1-4H3
InChIKeyOGWPUNPGZJIRDL-UHFFFAOYSA-N
MW314.54 g/mol
LogP1.03
Rot. Bonds5

About 2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 79952654) has the molecular formula C16H34N4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID79952654
Molecular FormulaC16H34N4S
Molecular Weight314.54 g/mol
Exact Mass314.25
IUPAC Name2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(C2(CN)CSCCC2(C)C)CC1
InChIInChI=1S/C16H34N4S/c1-15(2)5-12-21-14-16(15,13-17)20-10-8-19(9-11-20)7-6-18(3)4/h5-14,17H2,1-4H3
InChIKeyOGWPUNPGZJIRDL-UHFFFAOYSA-N
XLogP1.03
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine
CID 79948632
(4,4-dimethyl-3-morpholin-4-ylthian-3-yl)methanamine
CID 79948892
[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine
CID 102725709
(2,2-dimethyl-1-thiomorpholin-4-ylcyclohexyl)methanamine
CID 79834604
[4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine
CID 79948822
2-[4-[4-(aminomethyl)-1-azabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 105365146
[3-(4-ethylpiperazin-1-yl)thiolan-3-yl]methanamine
CID 24697068
N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;ethane
CID 143417406
N,N-dimethyl-2-[4-(3-methylbutyl)piperazin-1-yl]ethanamine
CID 164595282
1-(aminomethyl)-2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethyl]cyclopentan-1-ol
CID 79588323
2-[1-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071581
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pentan-1-amine
CID 62885074

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine (CID 79952654) is 2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCN(C2(CN)CSCCC2(C)C)CC1.
What is the InChIKey of 2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is OGWPUNPGZJIRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4S/c1-15(2)5-12-21-14-16(15,13-17)20-10-8-19(9-11-20)7-6-18(3)4/h5-14,17H2,1-4H3.
What are the key properties of 2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 314.54 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 79952654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).