4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one

C11H21N3OS — CID 106381800

IUPAC4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC(CC)(CN)CNCc1csc(=O)[nH]1
InChIInChI=1S/C11H21N3OS/c1-3-11(4-2,7-12)8-13-5-9-6-16-10(15)14-9/h6,13H,3-5,7-8,12H2,1-2H3,(H,14,15)
InChIKeyOZOPQSDAKHYGBZ-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.29
Rot. Bonds7

About 4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381800) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381800
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC(CC)(CN)CNCc1csc(=O)[nH]1
InChIInChI=1S/C11H21N3OS/c1-3-11(4-2,7-12)8-13-5-9-6-16-10(15)14-9/h6,13H,3-5,7-8,12H2,1-2H3,(H,14,15)
InChIKeyOZOPQSDAKHYGBZ-UHFFFAOYSA-N
XLogP1.29
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106381800) is 4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one is CCC(CC)(CN)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OZOPQSDAKHYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-3-11(4-2,7-12)8-13-5-9-6-16-10(15)14-9/h6,13H,3-5,7-8,12H2,1-2H3,(H,14,15).
What are the key properties of 4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 243.38 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(aminomethyl)-2-ethylbutyl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).