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

C9H17N3O2S — CID 106381753

IUPAC4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCOCCC(N)CNCc1csc(=O)[nH]1
InChIInChI=1S/C9H17N3O2S/c1-14-3-2-7(10)4-11-5-8-6-15-9(13)12-8/h6-7,11H,2-5,10H2,1H3,(H,12,13)
InChIKeyHYYJYXPJXBUERO-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.11
Rot. Bonds7

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

4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381753) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381753
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCOCCC(N)CNCc1csc(=O)[nH]1
InChIInChI=1S/C9H17N3O2S/c1-14-3-2-7(10)4-11-5-8-6-15-9(13)12-8/h6-7,11H,2-5,10H2,1H3,(H,12,13)
InChIKeyHYYJYXPJXBUERO-UHFFFAOYSA-N
XLogP-0.11
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-amino-3-methoxypropyl)-3H-1,3-thiazol-2-one
CID 103113132
4-[[(3-methoxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379634
4-[[(3-methyloxetan-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379635
4-[(1-ethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379693
4-[(1-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379700
4-[[1-(oxolan-3-yl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379701
4-[(4-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379815
4-[(oxepan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379842
4-[[(3-methoxycyclobutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379865
4-[[(3-ethoxycyclobutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379867
4-[(oxolan-3-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379936
4-[(oxan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380047

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106381753) is 4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one is COCCC(N)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is HYYJYXPJXBUERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-14-3-2-7(10)4-11-5-8-6-15-9(13)12-8/h6-7,11H,2-5,10H2,1H3,(H,12,13).
What are the key properties of 4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 231.32 g/mol, XLogP of -0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-4-methoxybutyl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).