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

C8H11N3OS — CID 106381049

IUPAC4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
SMILESN#CCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C8H11N3OS/c9-3-1-2-4-10-5-7-6-13-8(12)11-7/h6,10H,1-2,4-5H2,(H,11,12)
InChIKeyZDVSVQBZHXKIGO-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.83
Rot. Bonds5

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

4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile (PubChem CID 106381049) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
PubChem CID106381049
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
SMILESN#CCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C8H11N3OS/c9-3-1-2-4-10-5-7-6-13-8(12)11-7/h6,10H,1-2,4-5H2,(H,11,12)
InChIKeyZDVSVQBZHXKIGO-UHFFFAOYSA-N
XLogP0.83
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.83
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 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
The IUPAC name of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile (CID 106381049) is 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
The canonical SMILES for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile is N#CCCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
The InChIKey is ZDVSVQBZHXKIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c9-3-1-2-4-10-5-7-6-13-8(12)11-7/h6,10H,1-2,4-5H2,(H,11,12).
What are the key properties of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile has a molecular weight of 197.26 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile is sourced from PubChem (CID 106381049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).