2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile

C8H11N3OS — CID 106380786

IUPAC2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile
SMILESCC(C#N)CNCc1csc(=O)[nH]1
InChIInChI=1S/C8H11N3OS/c1-6(2-9)3-10-4-7-5-13-8(12)11-7/h5-6,10H,3-4H2,1H3,(H,11,12)
InChIKeySQUWQSDWIOHLOM-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.69
Rot. Bonds4

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

2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile (PubChem CID 106380786) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile
PubChem CID106380786
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile
SMILESCC(C#N)CNCc1csc(=O)[nH]1
InChIInChI=1S/C8H11N3OS/c1-6(2-9)3-10-4-7-5-13-8(12)11-7/h5-6,10H,3-4H2,1H3,(H,11,12)
InChIKeySQUWQSDWIOHLOM-UHFFFAOYSA-N
XLogP0.69
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile?
The IUPAC name of 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile (CID 106380786) is 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile?
The canonical SMILES for 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile is CC(C#N)CNCc1csc(=O)[nH]1.
What is the InChIKey of 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile?
The InChIKey is SQUWQSDWIOHLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-6(2-9)3-10-4-7-5-13-8(12)11-7/h5-6,10H,3-4H2,1H3,(H,11,12).
What are the key properties of 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile?
2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile has a molecular weight of 197.26 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile is sourced from PubChem (CID 106380786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).