3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile

C7H9N3S2 — CID 12918379

IUPAC3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile
SMILESN#CCCSCc1csc(N)n1
InChIInChI=1S/C7H9N3S2/c8-2-1-3-11-4-6-5-12-7(9)10-6/h5H,1,3-4H2,(H2,9,10)
InChIKeyPRNYOEGYIXYGFB-UHFFFAOYSA-N
MW199.30 g/mol
LogP1.87
Rot. Bonds4

About 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile

3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile (PubChem CID 12918379) has the molecular formula C7H9N3S2 and a molecular weight of 199.30 g/mol. Its IUPAC name is 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile
PubChem CID12918379
Molecular FormulaC7H9N3S2
Molecular Weight199.30 g/mol
Exact Mass199.02
IUPAC Name3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile
SMILESN#CCCSCc1csc(N)n1
InChIInChI=1S/C7H9N3S2/c8-2-1-3-11-4-6-5-12-7(9)10-6/h5H,1,3-4H2,(H2,9,10)
InChIKeyPRNYOEGYIXYGFB-UHFFFAOYSA-N
XLogP1.87
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile?
The IUPAC name of 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile (CID 12918379) is 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile.
What is the SMILES notation for 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile?
The canonical SMILES for 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile is N#CCCSCc1csc(N)n1.
What is the InChIKey of 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile?
The InChIKey is PRNYOEGYIXYGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S2/c8-2-1-3-11-4-6-5-12-7(9)10-6/h5H,1,3-4H2,(H2,9,10).
What are the key properties of 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile?
3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile has a molecular weight of 199.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanenitrile is sourced from PubChem (CID 12918379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).