2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine

C6H6N4OS — CID 83915044

IUPAC2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
SMILESO=C=Nc1nc2n(n1)CCCS2
InChIInChI=1S/C6H6N4OS/c11-4-7-5-8-6-10(9-5)2-1-3-12-6/h1-3H2
InChIKeySFZFOODEHKLMBM-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.74
Rot. Bonds1

About 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine

2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine (PubChem CID 83915044) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine.

Molecular Properties

Compound Name2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
PubChem CID83915044
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
SMILESO=C=Nc1nc2n(n1)CCCS2
InChIInChI=1S/C6H6N4OS/c11-4-7-5-8-6-10(9-5)2-1-3-12-6/h1-3H2
InChIKeySFZFOODEHKLMBM-UHFFFAOYSA-N
XLogP0.74
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
The IUPAC name of 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine (CID 83915044) is 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine.
What is the SMILES notation for 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
The canonical SMILES for 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine is O=C=Nc1nc2n(n1)CCCS2.
What is the InChIKey of 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
The InChIKey is SFZFOODEHKLMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c11-4-7-5-8-6-10(9-5)2-1-3-12-6/h1-3H2.
What are the key properties of 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine has a molecular weight of 182.21 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine is sourced from PubChem (CID 83915044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).