1,4-diisothiocyanatobenzene

C8H4N2S2 — CID 19958

💊View drug profile → bitoscanate
IUPAC1,4-diisothiocyanatobenzene
SMILESS=C=Nc1ccc(N=C=S)cc1
InChIInChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
InChIKeyOMWQUXGVXQELIX-UHFFFAOYSA-N
MW192.27 g/mol
LogP3.16
Rot. Bonds2

About 1,4-diisothiocyanatobenzene

1,4-diisothiocyanatobenzene (PubChem CID 19958) has the molecular formula C8H4N2S2 and a molecular weight of 192.27 g/mol. Its IUPAC name is 1,4-diisothiocyanatobenzene.

Molecular Properties

Compound Name1,4-diisothiocyanatobenzene
PubChem CID19958
Molecular FormulaC8H4N2S2
Molecular Weight192.27 g/mol
Exact Mass191.98
IUPAC Name1,4-diisothiocyanatobenzene
SMILESS=C=Nc1ccc(N=C=S)cc1
InChIInChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
InChIKeyOMWQUXGVXQELIX-UHFFFAOYSA-N
XLogP3.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenyl Isothiocyanate
CID 7673
1,4-Diisocyanatobenzene
CID 61009
4-Fluorophenyl isothiocyanate
CID 15241
2-Fluorophenyl isothiocyanate
CID 97520
Isothiocyanic acid, p-dimethylaminophenyl ester
CID 75047
Isocyanobenzene
CID 13606
3-Fluorophenyl isothiocyanate
CID 9834
4-chloro-N-phenyldithiazol-5-imine
CID 483860
Benzene, 1-isothiocyanato-4-nitro-
CID 75044
m-Phenylenediisothiocyanate
CID 18404
1-(4-Isothiocyanatophenyl)-2-phenyldiazene
CID 24248
4-Iodophenylisothiocyanate
CID 74938

Frequently Asked Questions

What is the IUPAC name of 1,4-diisothiocyanatobenzene?
The IUPAC name of 1,4-diisothiocyanatobenzene (CID 19958) is 1,4-diisothiocyanatobenzene.
What is the SMILES notation for 1,4-diisothiocyanatobenzene?
The canonical SMILES for 1,4-diisothiocyanatobenzene is S=C=Nc1ccc(N=C=S)cc1.
What is the InChIKey of 1,4-diisothiocyanatobenzene?
The InChIKey is OMWQUXGVXQELIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H.
What are the key properties of 1,4-diisothiocyanatobenzene?
1,4-diisothiocyanatobenzene has a molecular weight of 192.27 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisothiocyanatobenzene is sourced from PubChem (CID 19958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).