2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile

C6H7N3SSe — CID 155522273

IUPAC2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile
SMILESCc1nc(N)sc1[Se]CC#N
InChIInChI=1S/C6H7N3SSe/c1-4-5(11-3-2-7)10-6(8)9-4/h3H2,1H3,(H2,8,9)
InChIKeyDKDJDMAPZFILJS-UHFFFAOYSA-N
MW232.17 g/mol
LogP0.31
Rot. Bonds2

About 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile

2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile (PubChem CID 155522273) has the molecular formula C6H7N3SSe and a molecular weight of 232.17 g/mol. Its IUPAC name is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile.

Molecular Properties

Compound Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile
PubChem CID155522273
Molecular FormulaC6H7N3SSe
Molecular Weight232.17 g/mol
Exact Mass232.95
IUPAC Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile
SMILESCc1nc(N)sc1[Se]CC#N
InChIInChI=1S/C6H7N3SSe/c1-4-5(11-3-2-7)10-6(8)9-4/h3H2,1H3,(H2,8,9)
InChIKeyDKDJDMAPZFILJS-UHFFFAOYSA-N
XLogP0.31
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile?
The IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile (CID 155522273) is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile.
What is the SMILES notation for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile?
The canonical SMILES for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile is Cc1nc(N)sc1[Se]CC#N.
What is the InChIKey of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile?
The InChIKey is DKDJDMAPZFILJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3SSe/c1-4-5(11-3-2-7)10-6(8)9-4/h3H2,1H3,(H2,8,9).
What are the key properties of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile?
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile has a molecular weight of 232.17 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]acetonitrile is sourced from PubChem (CID 155522273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).