2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine

C12H25N3S — CID 117238656

IUPAC2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine
SMILESCN1CCN(CC(N)C2CCSCC2)CC1
InChIInChI=1S/C12H25N3S/c1-14-4-6-15(7-5-14)10-12(13)11-2-8-16-9-3-11/h11-12H,2-10,13H2,1H3
InChIKeyJRUNEFZTCOTPJN-UHFFFAOYSA-N
MW243.42 g/mol
LogP0.70
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine

2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine (PubChem CID 117238656) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine
PubChem CID117238656
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine
SMILESCN1CCN(CC(N)C2CCSCC2)CC1
InChIInChI=1S/C12H25N3S/c1-14-4-6-15(7-5-14)10-12(13)11-2-8-16-9-3-11/h11-12H,2-10,13H2,1H3
InChIKeyJRUNEFZTCOTPJN-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 91351827
3-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]thiomorpholine
CID 82916698
5-(3-Methylthiomorpholin-4-yl)-3-(trifluoromethyl)pentan-1-amine
CID 112737928
3-(Fluoromethyl)-1-(thian-4-yl)piperidin-3-amine
CID 115039143
[4-Fluoro-1-(thian-4-yl)piperidin-4-yl]methanamine
CID 115039146
1-(Thian-4-ylmethyl)-2-(trifluoromethyl)piperazine
CID 115101265
1-(Thian-3-ylmethyl)-2-(trifluoromethyl)piperazine
CID 115101307
4-Methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-3-amine
CID 116616937
1-[(4-Fluorothian-4-yl)methyl]piperazine
CID 126845750
1-[(4-Fluorothian-4-yl)methyl]piperidin-4-amine
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3-(Piperidinomethyl)thiomorpholine
CID 18915121

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine (CID 117238656) is 2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine is CN1CCN(CC(N)C2CCSCC2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine?
The InChIKey is JRUNEFZTCOTPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-14-4-6-15(7-5-14)10-12(13)11-2-8-16-9-3-11/h11-12H,2-10,13H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine?
2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine has a molecular weight of 243.42 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-(thian-4-yl)ethanamine is sourced from PubChem (CID 117238656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).