3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one

C11H20N2OS — CID 61388131

IUPAC3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCCNC(C)(C)C
InChIInChI=1S/C11H20N2OS/c1-9-8-15-10(14)13(9)7-5-6-12-11(2,3)4/h8,12H,5-7H2,1-4H3
InChIKeyPINSJVPAEFRAOM-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.00
Rot. Bonds4

About 3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one

3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 61388131) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one
PubChem CID61388131
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCCNC(C)(C)C
InChIInChI=1S/C11H20N2OS/c1-9-8-15-10(14)13(9)7-5-6-12-11(2,3)4/h8,12H,5-7H2,1-4H3
InChIKeyPINSJVPAEFRAOM-UHFFFAOYSA-N
XLogP2.00
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.00
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 3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one (CID 61388131) is 3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one is Cc1csc(=O)n1CCCNC(C)(C)C.
What is the InChIKey of 3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is PINSJVPAEFRAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-9-8-15-10(14)13(9)7-5-6-12-11(2,3)4/h8,12H,5-7H2,1-4H3.
What are the key properties of 3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one?
3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 228.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylamino)propyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 61388131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).