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

C10H19N3OS — CID 106381822

IUPAC4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)C(N)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H19N3OS/c1-7(2)9(11)3-4-12-5-8-6-15-10(14)13-8/h6-7,9,12H,3-5,11H2,1-2H3,(H,13,14)
InChIKeyMWDVGUHPUOGTKI-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.90
Rot. Bonds6

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

4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381822) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381822
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)C(N)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H19N3OS/c1-7(2)9(11)3-4-12-5-8-6-15-10(14)13-8/h6-7,9,12H,3-5,11H2,1-2H3,(H,13,14)
InChIKeyMWDVGUHPUOGTKI-UHFFFAOYSA-N
XLogP0.90
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 ≤ 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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Related Compounds

4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381770
4-[[(2-amino-3-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381832
4-[(2-methylpentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380059
4-[(3-methylbutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380474
4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181544
4-[[2-(2-aminoethoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381718
4-[(2-tert-butylsulfonylethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106381142
4-[[2-(cyclopropylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381713
N-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-N-propan-2-ylacetamide
CID 106380942
2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106381121
4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380922
(2S)-2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381235

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106381822) is 4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one is CC(C)C(N)CCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is MWDVGUHPUOGTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-7(2)9(11)3-4-12-5-8-6-15-10(14)13-8/h6-7,9,12H,3-5,11H2,1-2H3,(H,13,14).
What are the key properties of 4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 229.35 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).