N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine

C12H25N3OS — CID 54981584

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine
SMILESCN1CCN(CCNC2CCS(=O)CC2)CC1
InChIInChI=1S/C12H25N3OS/c1-14-6-8-15(9-7-14)5-4-13-12-2-10-17(16)11-3-12/h12-13H,2-11H2,1H3
InChIKeyTURLVIKAZAGRGX-UHFFFAOYSA-N
MW259.42 g/mol
LogP-0.27
Rot. Bonds4

About N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine

N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine (PubChem CID 54981584) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine
PubChem CID54981584
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine
SMILESCN1CCN(CCNC2CCS(=O)CC2)CC1
InChIInChI=1S/C12H25N3OS/c1-14-6-8-15(9-7-14)5-4-13-12-2-10-17(16)11-3-12/h12-13H,2-11H2,1H3
InChIKeyTURLVIKAZAGRGX-UHFFFAOYSA-N
XLogP-0.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine (CID 54981584) is N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine is CN1CCN(CCNC2CCS(=O)CC2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine?
The InChIKey is TURLVIKAZAGRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-14-6-8-15(9-7-14)5-4-13-12-2-10-17(16)11-3-12/h12-13H,2-11H2,1H3.
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine?
N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine has a molecular weight of 259.42 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxothian-4-amine is sourced from PubChem (CID 54981584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).