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

C12H22N2OS — CID 106379775

IUPAC4-[(octylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCCCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C12H22N2OS/c1-2-3-4-5-6-7-8-13-9-11-10-16-12(15)14-11/h10,13H,2-9H2,1H3,(H,14,15)
InChIKeyAUBRRDUKZZQMGW-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.89
Rot. Bonds9

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

4-[(octylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379775) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-[(octylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(octylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106379775
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name4-[(octylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCCCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C12H22N2OS/c1-2-3-4-5-6-7-8-13-9-11-10-16-12(15)14-11/h10,13H,2-9H2,1H3,(H,14,15)
InChIKeyAUBRRDUKZZQMGW-UHFFFAOYSA-N
XLogP2.89
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.89
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-[(octylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(octylamino)methyl]-3H-1,3-thiazol-2-one (CID 106379775) is 4-[(octylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(octylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(octylamino)methyl]-3H-1,3-thiazol-2-one is CCCCCCCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(octylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is AUBRRDUKZZQMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-2-3-4-5-6-7-8-13-9-11-10-16-12(15)14-11/h10,13H,2-9H2,1H3,(H,14,15).
What are the key properties of 4-[(octylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(octylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 242.39 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(octylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).