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

C10H15N3OS — CID 106380890

IUPAC2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
SMILESCC(C)(C#N)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H15N3OS/c1-10(2,7-11)3-4-12-5-8-6-15-9(14)13-8/h6,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyWWAUZIZXGCGTNB-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.47
Rot. Bonds5

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

2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile (PubChem CID 106380890) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
PubChem CID106380890
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
SMILESCC(C)(C#N)CCNCc1csc(=O)[nH]1
InChIInChI=1S/C10H15N3OS/c1-10(2,7-11)3-4-12-5-8-6-15-9(14)13-8/h6,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyWWAUZIZXGCGTNB-UHFFFAOYSA-N
XLogP1.47
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106379618
4-[(3-methylbutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379884
4-[(2,2-dimethylpropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379943
4-[(3,3-dimethylbutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380060
4-[(2-methylbutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380386
4-(butylaminomethyl)-3H-1,3-thiazol-2-one
CID 106380470
5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106380676
2,2-dimethyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]hexanenitrile
CID 106380764
2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile
CID 106380786
2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
CID 106380833
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile
CID 106380927
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106381022

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile (CID 106380890) is 2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile is CC(C)(C#N)CCNCc1csc(=O)[nH]1.
What is the InChIKey of 2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
The InChIKey is WWAUZIZXGCGTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-10(2,7-11)3-4-12-5-8-6-15-9(14)13-8/h6,12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile has a molecular weight of 225.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile is sourced from PubChem (CID 106380890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).