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

C9H16N2O3S — CID 106380479

IUPAC4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCOC(OC)C(C)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2O3S/c1-6(8(13-2)14-3)10-4-7-5-15-9(12)11-7/h5-6,8,10H,4H2,1-3H3,(H,11,12)
InChIKeyOFHFPSYTCNQBRK-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.53
Rot. Bonds6

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

4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380479) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380479
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCOC(OC)C(C)NCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2O3S/c1-6(8(13-2)14-3)10-4-7-5-15-9(12)11-7/h5-6,8,10H,4H2,1-3H3,(H,11,12)
InChIKeyOFHFPSYTCNQBRK-UHFFFAOYSA-N
XLogP0.53
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380479) is 4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one is COC(OC)C(C)NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OFHFPSYTCNQBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-6(8(13-2)14-3)10-4-7-5-15-9(12)11-7/h5-6,8,10H,4H2,1-3H3,(H,11,12).
What are the key properties of 4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 232.30 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dimethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).