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

C11H20N2OS — CID 106379755

IUPAC4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C11H20N2OS/c1-2-3-4-5-6-7-12-8-10-9-15-11(14)13-10/h9,12H,2-8H2,1H3,(H,13,14)
InChIKeyXZKGUKQYPBGRTK-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.50
Rot. Bonds8

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

4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379755) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106379755
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C11H20N2OS/c1-2-3-4-5-6-7-12-8-10-9-15-11(14)13-10/h9,12H,2-8H2,1H3,(H,13,14)
InChIKeyXZKGUKQYPBGRTK-UHFFFAOYSA-N
XLogP2.50
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.50
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-[(heptylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one (CID 106379755) is 4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one is CCCCCCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is XZKGUKQYPBGRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-2-3-4-5-6-7-12-8-10-9-15-11(14)13-10/h9,12H,2-8H2,1H3,(H,13,14).
What are the key properties of 4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 228.36 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(heptylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).