3-isocyanato-2-isothiocyanatopyridine

C7H3N3OS — CID 154120420

IUPAC3-isocyanato-2-isothiocyanatopyridine
SMILESO=C=Nc1cccnc1N=C=S
InChIInChI=1S/C7H3N3OS/c11-4-9-6-2-1-3-8-7(6)10-5-12/h1-3H
InChIKeyBTTPETZLLWWBBI-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.78
Rot. Bonds2

About 3-isocyanato-2-isothiocyanatopyridine

3-isocyanato-2-isothiocyanatopyridine (PubChem CID 154120420) has the molecular formula C7H3N3OS and a molecular weight of 177.19 g/mol. Its IUPAC name is 3-isocyanato-2-isothiocyanatopyridine.

Molecular Properties

Compound Name3-isocyanato-2-isothiocyanatopyridine
PubChem CID154120420
Molecular FormulaC7H3N3OS
Molecular Weight177.19 g/mol
Exact Mass177.00
IUPAC Name3-isocyanato-2-isothiocyanatopyridine
SMILESO=C=Nc1cccnc1N=C=S
InChIInChI=1S/C7H3N3OS/c11-4-9-6-2-1-3-8-7(6)10-5-12/h1-3H
InChIKeyBTTPETZLLWWBBI-UHFFFAOYSA-N
XLogP1.78
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 10439
CID 10439
CID 9956
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CID 20314
CID 20314
CID 77887
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CID 317495
CID 317495
CID 519250
CID 519250
CID 202697
CID 202697
CID 729246
CID 729246
CID 12343669
CID 12343669
CID 20360823
CID 20360823
CID 99236
CID 99236
CID 854236
CID 854236

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-2-isothiocyanatopyridine?
The IUPAC name of 3-isocyanato-2-isothiocyanatopyridine (CID 154120420) is 3-isocyanato-2-isothiocyanatopyridine.
What is the SMILES notation for 3-isocyanato-2-isothiocyanatopyridine?
The canonical SMILES for 3-isocyanato-2-isothiocyanatopyridine is O=C=Nc1cccnc1N=C=S.
What is the InChIKey of 3-isocyanato-2-isothiocyanatopyridine?
The InChIKey is BTTPETZLLWWBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3OS/c11-4-9-6-2-1-3-8-7(6)10-5-12/h1-3H.
What are the key properties of 3-isocyanato-2-isothiocyanatopyridine?
3-isocyanato-2-isothiocyanatopyridine has a molecular weight of 177.19 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-2-isothiocyanatopyridine is sourced from PubChem (CID 154120420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).