1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone

C13H25N3OS — CID 83137766

IUPAC1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone
SMILESCN1CCN(C(=O)CC2CCSCC2)C(CN)C1
InChIInChI=1S/C13H25N3OS/c1-15-4-5-16(12(9-14)10-15)13(17)8-11-2-6-18-7-3-11/h11-12H,2-10,14H2,1H3
InChIKeyROKJBQDITLFWRU-UHFFFAOYSA-N
MW271.43 g/mol
LogP0.62
Rot. Bonds3

About 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone

1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone (PubChem CID 83137766) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone
PubChem CID83137766
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone
SMILESCN1CCN(C(=O)CC2CCSCC2)C(CN)C1
InChIInChI=1S/C13H25N3OS/c1-15-4-5-16(12(9-14)10-15)13(17)8-11-2-6-18-7-3-11/h11-12H,2-10,14H2,1H3
InChIKeyROKJBQDITLFWRU-UHFFFAOYSA-N
XLogP0.62
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3-ethoxycyclobutyl)ethanone
CID 103165065
2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-(thian-4-yl)ethanone
CID 83137149
[2-(aminomethyl)-4-methylpiperazin-1-yl]-cyclobutylmethanone
CID 80505035
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 80504839
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 80504912
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 104872381
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one
CID 80505095
1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone
CID 83135547
3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775342
[2-(aminomethyl)-4-methylpiperazin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 80504874
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 80504875

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone (CID 83137766) is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone is CN1CCN(C(=O)CC2CCSCC2)C(CN)C1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone?
The InChIKey is ROKJBQDITLFWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-15-4-5-16(12(9-14)10-15)13(17)8-11-2-6-18-7-3-11/h11-12H,2-10,14H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone?
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone has a molecular weight of 271.43 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone is sourced from PubChem (CID 83137766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).