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

C10H19N3OS — CID 106381754

IUPAC4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)(N)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H19N3OS/c1-10(2,11)4-3-5-12-6-8-7-15-9(14)13-8/h7,12H,3-6,11H2,1-2H3,(H,13,14)
InChIKeyCLJPIWIYXKSZDY-UHFFFAOYSA-N
MW229.35 g/mol
LogP1.04
Rot. Bonds6

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

4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381754) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381754
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)(N)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H19N3OS/c1-10(2,11)4-3-5-12-6-8-7-15-9(14)13-8/h7,12H,3-6,11H2,1-2H3,(H,13,14)
InChIKeyCLJPIWIYXKSZDY-UHFFFAOYSA-N
XLogP1.04
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 51.04
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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Related Compounds

3-(1-Amino-2-methylbutan-2-yl)-4-methyl-1,3-thiazol-2-one
CID 82506171
3-[1-(Aminomethyl)cyclopentyl]-4-methyl-1,3-thiazol-2-one
CID 82508529
3-(1-Amino-2-cyclopropylpropan-2-yl)-4-methyl-1,3-thiazol-2-one
CID 82508536
4-(1-amino-3-methylbutyl)-3H-1,3-thiazol-2-one
CID 103113117
4-[(tert-butylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113123
4-[(2-methylpropylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113162
2-amino-2-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide
CID 103950580
4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106379618
4-[(cyclobutylmethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379619
4-[[(3-propan-2-ylcyclobutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379622
4-[[(4-methylcyclohexyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379645
4-[(pentan-3-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379648

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106381754) is 4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one is CC(C)(N)CCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is CLJPIWIYXKSZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-10(2,11)4-3-5-12-6-8-7-15-9(14)13-8/h7,12H,3-6,11H2,1-2H3,(H,13,14).
What are the key properties of 4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 229.35 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).