4-(butylaminomethyl)-3H-1,3-thiazol-2-one

C8H14N2OS — CID 106380470

IUPAC4-(butylaminomethyl)-3H-1,3-thiazol-2-one
SMILESCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C8H14N2OS/c1-2-3-4-9-5-7-6-12-8(11)10-7/h6,9H,2-5H2,1H3,(H,10,11)
InChIKeyUBMFNFYRLBQNTG-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.33
Rot. Bonds5

About 4-(butylaminomethyl)-3H-1,3-thiazol-2-one

4-(butylaminomethyl)-3H-1,3-thiazol-2-one (PubChem CID 106380470) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-(butylaminomethyl)-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-(butylaminomethyl)-3H-1,3-thiazol-2-one
PubChem CID106380470
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name4-(butylaminomethyl)-3H-1,3-thiazol-2-one
SMILESCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C8H14N2OS/c1-2-3-4-9-5-7-6-12-8(11)10-7/h6,9H,2-5H2,1H3,(H,10,11)
InChIKeyUBMFNFYRLBQNTG-UHFFFAOYSA-N
XLogP1.33
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(butylaminomethyl)-3H-1,3-thiazol-2-one?
The IUPAC name of 4-(butylaminomethyl)-3H-1,3-thiazol-2-one (CID 106380470) is 4-(butylaminomethyl)-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-(butylaminomethyl)-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-(butylaminomethyl)-3H-1,3-thiazol-2-one is CCCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-(butylaminomethyl)-3H-1,3-thiazol-2-one?
The InChIKey is UBMFNFYRLBQNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-2-3-4-9-5-7-6-12-8(11)10-7/h6,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-(butylaminomethyl)-3H-1,3-thiazol-2-one?
4-(butylaminomethyl)-3H-1,3-thiazol-2-one has a molecular weight of 186.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylaminomethyl)-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).