(2,3-diamino-6-thiocyanatophenyl) thiocyanate

C8H6N4S2 — CID 23045372

IUPAC(2,3-diamino-6-thiocyanatophenyl) thiocyanate
SMILESN#CSc1ccc(N)c(N)c1SC#N
InChIInChI=1S/C8H6N4S2/c9-3-13-6-2-1-5(11)7(12)8(6)14-4-10/h1-2H,11-12H2
InChIKeyXKRLOTVDVVAJKX-UHFFFAOYSA-N
MW222.30 g/mol
LogP2.00
Rot. Bonds2

About (2,3-diamino-6-thiocyanatophenyl) thiocyanate

(2,3-diamino-6-thiocyanatophenyl) thiocyanate (PubChem CID 23045372) has the molecular formula C8H6N4S2 and a molecular weight of 222.30 g/mol. Its IUPAC name is (2,3-diamino-6-thiocyanatophenyl) thiocyanate.

Molecular Properties

Compound Name(2,3-diamino-6-thiocyanatophenyl) thiocyanate
PubChem CID23045372
Molecular FormulaC8H6N4S2
Molecular Weight222.30 g/mol
Exact Mass222.00
IUPAC Name(2,3-diamino-6-thiocyanatophenyl) thiocyanate
SMILESN#CSc1ccc(N)c(N)c1SC#N
InChIInChI=1S/C8H6N4S2/c9-3-13-6-2-1-5(11)7(12)8(6)14-4-10/h1-2H,11-12H2
InChIKeyXKRLOTVDVVAJKX-UHFFFAOYSA-N
XLogP2.00
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-diamino-6-thiocyanatophenyl) thiocyanate?
The IUPAC name of (2,3-diamino-6-thiocyanatophenyl) thiocyanate (CID 23045372) is (2,3-diamino-6-thiocyanatophenyl) thiocyanate.
What is the SMILES notation for (2,3-diamino-6-thiocyanatophenyl) thiocyanate?
The canonical SMILES for (2,3-diamino-6-thiocyanatophenyl) thiocyanate is N#CSc1ccc(N)c(N)c1SC#N.
What is the InChIKey of (2,3-diamino-6-thiocyanatophenyl) thiocyanate?
The InChIKey is XKRLOTVDVVAJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4S2/c9-3-13-6-2-1-5(11)7(12)8(6)14-4-10/h1-2H,11-12H2.
What are the key properties of (2,3-diamino-6-thiocyanatophenyl) thiocyanate?
(2,3-diamino-6-thiocyanatophenyl) thiocyanate has a molecular weight of 222.30 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diamino-6-thiocyanatophenyl) thiocyanate is sourced from PubChem (CID 23045372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).