2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile

C12H19N3OS — CID 106380764

IUPAC2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile
SMILESCC(C)(C#N)CCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C12H19N3OS/c1-12(2,9-13)5-3-4-6-14-7-10-8-17-11(16)15-10/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyRJFHPFJFXBQLMA-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.25
Rot. Bonds7

About 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile

2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile (PubChem CID 106380764) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile
PubChem CID106380764
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile
SMILESCC(C)(C#N)CCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C12H19N3OS/c1-12(2,9-13)5-3-4-6-14-7-10-8-17-11(16)15-10/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyRJFHPFJFXBQLMA-UHFFFAOYSA-N
XLogP2.25
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106379618
4-[[(3,3-dimethylcyclopentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379699
4-[(hexylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379752
4-[(5-methylhexan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379893
4-[(2-methylpentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380059
4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380060
4-[(5-methylheptan-3-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380125
4-[(1-cyclopropylpropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380228
4-[[(2,2-dimethylcyclopentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380528
4-[(4-methylpentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380659
5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106380676
4-[(2-ethylhexylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380771

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile (CID 106380764) is 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile is CC(C)(C#N)CCCCNCc1csc(=O)[nH]1.
What is the InChIKey of 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile?
The InChIKey is RJFHPFJFXBQLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-12(2,9-13)5-3-4-6-14-7-10-8-17-11(16)15-10/h8,14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile?
2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile has a molecular weight of 253.37 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile is sourced from PubChem (CID 106380764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).