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

C8H14N2O2S — CID 106380741

IUPAC4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCC(O)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C8H14N2O2S/c1-6(11)2-3-9-4-7-5-13-8(12)10-7/h5-6,9,11H,2-4H2,1H3,(H,10,12)
InChIKeyXEVJWSQFUGXZRS-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.30
Rot. Bonds5

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

4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380741) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380741
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCC(O)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C8H14N2O2S/c1-6(11)2-3-9-4-7-5-13-8(12)10-7/h5-6,9,11H,2-4H2,1H3,(H,10,12)
InChIKeyXEVJWSQFUGXZRS-UHFFFAOYSA-N
XLogP0.30
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 43417694
N-(3-hydroxybutyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 64449714
4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106379858
4-[[(3-methoxycyclobutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379865
4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379990
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380436
4-[(2-hydroxypropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380675
4-[[(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380678
4-[(3-hydroxypropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380680
4-[[[3-(diethylamino)-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380692
4-[(2,3-dihydroxypropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380712
4-[(3-hydroxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380729

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380741) is 4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one is CC(O)CCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is XEVJWSQFUGXZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-6(11)2-3-9-4-7-5-13-8(12)10-7/h5-6,9,11H,2-4H2,1H3,(H,10,12).
What are the key properties of 4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 202.28 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxybutylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).