4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one

C10H19N3OS — CID 106381843

IUPAC4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(CN)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H19N3OS/c1-8(5-11)3-2-4-12-6-9-7-15-10(14)13-9/h7-8,12H,2-6,11H2,1H3,(H,13,14)
InChIKeyKBIKWGJHMZIREJ-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.90
Rot. Bonds7

About 4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381843) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381843
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(CN)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H19N3OS/c1-8(5-11)3-2-4-12-6-9-7-15-10(14)13-9/h7-8,12H,2-6,11H2,1H3,(H,13,14)
InChIKeyKBIKWGJHMZIREJ-UHFFFAOYSA-N
XLogP0.90
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
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 4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106381843) is 4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one is CC(CN)CCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is KBIKWGJHMZIREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-8(5-11)3-2-4-12-6-9-7-15-10(14)13-9/h7-8,12H,2-6,11H2,1H3,(H,13,14).
What are the key properties of 4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 229.35 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).