4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one

C11H20N2OS — CID 63312527

IUPAC4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCNC(C)C)c1C
InChIInChI=1S/C11H20N2OS/c1-8(2)12-6-5-7-13-9(3)10(4)15-11(13)14/h8,12H,5-7H2,1-4H3
InChIKeyBDZAILORCPSWKX-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.91
Rot. Bonds5

About 4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one

4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one (PubChem CID 63312527) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one
PubChem CID63312527
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCNC(C)C)c1C
InChIInChI=1S/C11H20N2OS/c1-8(2)12-6-5-7-13-9(3)10(4)15-11(13)14/h8,12H,5-7H2,1-4H3
InChIKeyBDZAILORCPSWKX-UHFFFAOYSA-N
XLogP1.91
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one?
The IUPAC name of 4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one (CID 63312527) is 4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one?
The canonical SMILES for 4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one is Cc1sc(=O)n(CCCNC(C)C)c1C.
What is the InChIKey of 4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one?
The InChIKey is BDZAILORCPSWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-8(2)12-6-5-7-13-9(3)10(4)15-11(13)14/h8,12H,5-7H2,1-4H3.
What are the key properties of 4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one?
4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one has a molecular weight of 228.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-[3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one is sourced from PubChem (CID 63312527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).