3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine

C9H8N6S — CID 11064290

IUPAC3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine
SMILES[H]/N=c1\sccn1Cc1cnccc1N=[N+]=[N-]
InChIInChI=1S/C9H8N6S/c10-9-15(3-4-16-9)6-7-5-12-2-1-8(7)13-14-11/h1-5,10H,6H2/b10-9-
InChIKeyPVEOMJKSHICWQT-KTKRTIGZSA-N
MW232.27 g/mol
LogP2.41
Rot. Bonds3

About 3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine

3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine (PubChem CID 11064290) has the molecular formula C9H8N6S and a molecular weight of 232.27 g/mol. Its IUPAC name is 3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine
PubChem CID11064290
Molecular FormulaC9H8N6S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC Name3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine
SMILES[H]/N=c1\sccn1Cc1cnccc1N=[N+]=[N-]
InChIInChI=1S/C9H8N6S/c10-9-15(3-4-16-9)6-7-5-12-2-1-8(7)13-14-11/h1-5,10H,6H2/b10-9-
InChIKeyPVEOMJKSHICWQT-KTKRTIGZSA-N
XLogP2.41
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine?
The IUPAC name of 3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine (CID 11064290) is 3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine is [H]/N=c1\sccn1Cc1cnccc1N=[N+]=[N-].
What is the InChIKey of 3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine?
The InChIKey is PVEOMJKSHICWQT-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H8N6S/c10-9-15(3-4-16-9)6-7-5-12-2-1-8(7)13-14-11/h1-5,10H,6H2/b10-9-.
What are the key properties of 3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine?
3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine has a molecular weight of 232.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-azido-3-pyridinyl)methyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 11064290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).