[3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine

C12H25N3S — CID 79950216

IUPAC[3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine
SMILESCCN1CCN(C2(CN)CSC(C)C2)CC1
InChIInChI=1S/C12H25N3S/c1-3-14-4-6-15(7-5-14)12(9-13)8-11(2)16-10-12/h11H,3-10,13H2,1-2H3
InChIKeyMZZZWAFCYWOCAY-UHFFFAOYSA-N
MW243.42 g/mol
LogP0.85
Rot. Bonds3

About [3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine

[3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine (PubChem CID 79950216) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is [3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine
PubChem CID79950216
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name[3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine
SMILESCCN1CCN(C2(CN)CSC(C)C2)CC1
InChIInChI=1S/C12H25N3S/c1-3-14-4-6-15(7-5-14)12(9-13)8-11(2)16-10-12/h11H,3-10,13H2,1-2H3
InChIKeyMZZZWAFCYWOCAY-UHFFFAOYSA-N
XLogP0.85
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine?
The IUPAC name of [3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine (CID 79950216) is [3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine.
What is the SMILES notation for [3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine?
The canonical SMILES for [3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine is CCN1CCN(C2(CN)CSC(C)C2)CC1.
What is the InChIKey of [3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine?
The InChIKey is MZZZWAFCYWOCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-3-14-4-6-15(7-5-14)12(9-13)8-11(2)16-10-12/h11H,3-10,13H2,1-2H3.
What are the key properties of [3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine?
[3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine has a molecular weight of 243.42 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine is sourced from PubChem (CID 79950216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).