3-(2-isothiocyanatophenyl)-1H-diazirine

C8H5N3S — CID 91219856

IUPAC3-(2-isothiocyanatophenyl)-1H-diazirine
SMILESS=C=Nc1ccccc1C1=NN1
InChIInChI=1S/C8H5N3S/c12-5-9-7-4-2-1-3-6(7)8-10-11-8/h1-4H,(H,10,11)
InChIKeyBQIYVOIVZZQVRD-UHFFFAOYSA-N
MW175.22 g/mol
LogP1.69
Rot. Bonds2

About 3-(2-isothiocyanatophenyl)-1H-diazirine

3-(2-isothiocyanatophenyl)-1H-diazirine (PubChem CID 91219856) has the molecular formula C8H5N3S and a molecular weight of 175.22 g/mol. Its IUPAC name is 3-(2-isothiocyanatophenyl)-1H-diazirine.

Molecular Properties

Compound Name3-(2-isothiocyanatophenyl)-1H-diazirine
PubChem CID91219856
Molecular FormulaC8H5N3S
Molecular Weight175.22 g/mol
Exact Mass175.02
IUPAC Name3-(2-isothiocyanatophenyl)-1H-diazirine
SMILESS=C=Nc1ccccc1C1=NN1
InChIInChI=1S/C8H5N3S/c12-5-9-7-4-2-1-3-6(7)8-10-11-8/h1-4H,(H,10,11)
InChIKeyBQIYVOIVZZQVRD-UHFFFAOYSA-N
XLogP1.69
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-isothiocyanatophenyl)-1H-diazirine 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 3-(2-isothiocyanatophenyl)-1H-diazirine?
The IUPAC name of 3-(2-isothiocyanatophenyl)-1H-diazirine (CID 91219856) is 3-(2-isothiocyanatophenyl)-1H-diazirine.
What is the SMILES notation for 3-(2-isothiocyanatophenyl)-1H-diazirine?
The canonical SMILES for 3-(2-isothiocyanatophenyl)-1H-diazirine is S=C=Nc1ccccc1C1=NN1.
What is the InChIKey of 3-(2-isothiocyanatophenyl)-1H-diazirine?
The InChIKey is BQIYVOIVZZQVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S/c12-5-9-7-4-2-1-3-6(7)8-10-11-8/h1-4H,(H,10,11).
What are the key properties of 3-(2-isothiocyanatophenyl)-1H-diazirine?
3-(2-isothiocyanatophenyl)-1H-diazirine has a molecular weight of 175.22 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isothiocyanatophenyl)-1H-diazirine is sourced from PubChem (CID 91219856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).