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

C7H12N2OS — CID 81463456

IUPAC4-(propylaminomethyl)-3H-1,3-thiazol-2-one
SMILESCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C7H12N2OS/c1-2-3-8-4-6-5-11-7(10)9-6/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyOSWFBZKOLYKWAL-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.94
Rot. Bonds4

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

4-(propylaminomethyl)-3H-1,3-thiazol-2-one (PubChem CID 81463456) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 4-(propylaminomethyl)-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-(propylaminomethyl)-3H-1,3-thiazol-2-one
PubChem CID81463456
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name4-(propylaminomethyl)-3H-1,3-thiazol-2-one
SMILESCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C7H12N2OS/c1-2-3-8-4-6-5-11-7(10)9-6/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyOSWFBZKOLYKWAL-UHFFFAOYSA-N
XLogP0.94
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.94
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-(propylaminomethyl)-3H-1,3-thiazol-2-one?
The IUPAC name of 4-(propylaminomethyl)-3H-1,3-thiazol-2-one (CID 81463456) is 4-(propylaminomethyl)-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-(propylaminomethyl)-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-(propylaminomethyl)-3H-1,3-thiazol-2-one is CCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-(propylaminomethyl)-3H-1,3-thiazol-2-one?
The InChIKey is OSWFBZKOLYKWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-2-3-8-4-6-5-11-7(10)9-6/h5,8H,2-4H2,1H3,(H,9,10).
What are the key properties of 4-(propylaminomethyl)-3H-1,3-thiazol-2-one?
4-(propylaminomethyl)-3H-1,3-thiazol-2-one has a molecular weight of 172.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylaminomethyl)-3H-1,3-thiazol-2-one is sourced from PubChem (CID 81463456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).