1,3-diisocyanato-5-isothiocyanatobenzene

C9H3N3O2S — CID 20727297

IUPAC1,3-diisocyanato-5-isothiocyanatobenzene
SMILESO=C=Nc1cc(N=C=O)cc(N=C=S)c1
InChIInChI=1S/C9H3N3O2S/c13-4-10-7-1-8(11-5-14)3-9(2-7)12-6-15/h1-3H
InChIKeyNRJLBQPHPVHEMF-UHFFFAOYSA-N
MW217.21 g/mol
LogP2.36
Rot. Bonds3

About 1,3-diisocyanato-5-isothiocyanatobenzene

1,3-diisocyanato-5-isothiocyanatobenzene (PubChem CID 20727297) has the molecular formula C9H3N3O2S and a molecular weight of 217.21 g/mol. Its IUPAC name is 1,3-diisocyanato-5-isothiocyanatobenzene.

Molecular Properties

Compound Name1,3-diisocyanato-5-isothiocyanatobenzene
PubChem CID20727297
Molecular FormulaC9H3N3O2S
Molecular Weight217.21 g/mol
Exact Mass216.99
IUPAC Name1,3-diisocyanato-5-isothiocyanatobenzene
SMILESO=C=Nc1cc(N=C=O)cc(N=C=S)c1
InChIInChI=1S/C9H3N3O2S/c13-4-10-7-1-8(11-5-14)3-9(2-7)12-6-15/h1-3H
InChIKeyNRJLBQPHPVHEMF-UHFFFAOYSA-N
XLogP2.36
TPSA71.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 52.36
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-diisothiocyanatobenzene
CID 18404
5-isothiocyanatobenzene-1,3-dicarbonyl bromide
CID 21242638
1,3-ditert-butyl-5-isocyanatobenzene
CID 19840077
1,3-dichloro-2-iodo-5-isocyanatobenzene
CID 139647540
1,3-dichloro-2-fluoro-5-isocyanatobenzene
CID 19612348
2-bromo-1,3-dichloro-5-isocyanatobenzene
CID 19971301
2-bromo-1,3-difluoro-5-isothiocyanatobenzene
CID 26599116
2-bromo-5-isocyanato-1,3-dimethylbenzene
CID 86672765
2,6-difluoro-4-isothiocyanatoaniline
CID 19846610
1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene
CID 88545926
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
(15N)isocyanatobenzene
CID 71309417

Frequently Asked Questions

What is the IUPAC name of 1,3-diisocyanato-5-isothiocyanatobenzene?
The IUPAC name of 1,3-diisocyanato-5-isothiocyanatobenzene (CID 20727297) is 1,3-diisocyanato-5-isothiocyanatobenzene.
What is the SMILES notation for 1,3-diisocyanato-5-isothiocyanatobenzene?
The canonical SMILES for 1,3-diisocyanato-5-isothiocyanatobenzene is O=C=Nc1cc(N=C=O)cc(N=C=S)c1.
What is the InChIKey of 1,3-diisocyanato-5-isothiocyanatobenzene?
The InChIKey is NRJLBQPHPVHEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3N3O2S/c13-4-10-7-1-8(11-5-14)3-9(2-7)12-6-15/h1-3H.
What are the key properties of 1,3-diisocyanato-5-isothiocyanatobenzene?
1,3-diisocyanato-5-isothiocyanatobenzene has a molecular weight of 217.21 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanato-5-isothiocyanatobenzene is sourced from PubChem (CID 20727297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).