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

C10H18N2OS — CID 106380060

IUPAC4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)(C)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H18N2OS/c1-10(2,3)4-5-11-6-8-7-14-9(13)12-8/h7,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyYDVYASVTQROEDJ-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.96
Rot. Bonds4

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

4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380060) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380060
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)(C)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H18N2OS/c1-10(2,3)4-5-11-6-8-7-14-9(13)12-8/h7,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyYDVYASVTQROEDJ-UHFFFAOYSA-N
XLogP1.96
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.96
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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Related Compounds

4-Methyl-3-[2-(propylamino)ethyl]-1,3-thiazol-2-one
CID 60671974
4-(ethylaminomethyl)-3H-1,3-thiazol-2-one
CID 81463363
4-(propylaminomethyl)-3H-1,3-thiazol-2-one
CID 81463456
3-(1-Amino-2-methylbutan-2-yl)-4-methyl-1,3-thiazol-2-one
CID 82506171
4-[(tert-butylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113123
4-[(butan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113137
4-[(2-methylpropylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113162
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-methoxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379634
4-[(pentan-3-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379648
4-[[(3,3-dimethylcyclopentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379699

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380060) is 4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one is CC(C)(C)CCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is YDVYASVTQROEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-10(2,3)4-5-11-6-8-7-14-9(13)12-8/h7,11H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 214.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).