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

C8H11N3OS — CID 106381080

IUPAC3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1csc(=O)[nH]1
InChIInChI=1S/C8H11N3OS/c1-6(2-3-9)10-4-7-5-13-8(12)11-7/h5-6,10H,2,4H2,1H3,(H,11,12)
InChIKeyPHNGXPOWWQVMMX-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.83
Rot. Bonds4

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

3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile (PubChem CID 106381080) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
PubChem CID106381080
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1csc(=O)[nH]1
InChIInChI=1S/C8H11N3OS/c1-6(2-3-9)10-4-7-5-13-8(12)11-7/h5-6,10H,2,4H2,1H3,(H,11,12)
InChIKeyPHNGXPOWWQVMMX-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
The IUPAC name of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile (CID 106381080) is 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
The canonical SMILES for 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile is CC(CC#N)NCc1csc(=O)[nH]1.
What is the InChIKey of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
The InChIKey is PHNGXPOWWQVMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-6(2-3-9)10-4-7-5-13-8(12)11-7/h5-6,10H,2,4H2,1H3,(H,11,12).
What are the key properties of 3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile?
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile has a molecular weight of 197.26 g/mol, XLogP of 0.83, 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]butanenitrile is sourced from PubChem (CID 106381080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).