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

C7H9N3OS — CID 106380927

IUPAC3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile
SMILESN#CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C7H9N3OS/c8-2-1-3-9-4-6-5-12-7(11)10-6/h5,9H,1,3-4H2,(H,10,11)
InChIKeyCMQRGPQIGQIGNW-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.44
Rot. Bonds4

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

3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile (PubChem CID 106380927) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile
PubChem CID106380927
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile
SMILESN#CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C7H9N3OS/c8-2-1-3-9-4-6-5-12-7(11)10-6/h5,9H,1,3-4H2,(H,10,11)
InChIKeyCMQRGPQIGQIGNW-UHFFFAOYSA-N
XLogP0.44
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.44
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile (CID 106380927) is 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile is N#CCCNCc1csc(=O)[nH]1.
What is the InChIKey of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile?
The InChIKey is CMQRGPQIGQIGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c8-2-1-3-9-4-6-5-12-7(11)10-6/h5,9H,1,3-4H2,(H,10,11).
What are the key properties of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile?
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile has a molecular weight of 183.24 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile is sourced from PubChem (CID 106380927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).