(4-amino-3,5-dichlorophenyl) thiocyanate

C7H4Cl2N2S — CID 26413

IUPAC(4-amino-3,5-dichlorophenyl) thiocyanate
SMILESN#CSc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C7H4Cl2N2S/c8-5-1-4(12-3-10)2-6(9)7(5)11/h1-2H,11H2
InChIKeyVJUNBEHHFKUMHW-UHFFFAOYSA-N
MW219.10 g/mol
LogP3.15
Rot. Bonds1

About (4-amino-3,5-dichlorophenyl) thiocyanate

(4-amino-3,5-dichlorophenyl) thiocyanate (PubChem CID 26413) has the molecular formula C7H4Cl2N2S and a molecular weight of 219.10 g/mol. Its IUPAC name is (4-amino-3,5-dichlorophenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-3,5-dichlorophenyl) thiocyanate
PubChem CID26413
Molecular FormulaC7H4Cl2N2S
Molecular Weight219.10 g/mol
Exact Mass217.95
IUPAC Name(4-amino-3,5-dichlorophenyl) thiocyanate
SMILESN#CSc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C7H4Cl2N2S/c8-5-1-4(12-3-10)2-6(9)7(5)11/h1-2H,11H2
InChIKeyVJUNBEHHFKUMHW-UHFFFAOYSA-N
XLogP3.15
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4-amino-3,5-dichlorophenyl) thiocyanate?
The IUPAC name of (4-amino-3,5-dichlorophenyl) thiocyanate (CID 26413) is (4-amino-3,5-dichlorophenyl) thiocyanate.
What is the SMILES notation for (4-amino-3,5-dichlorophenyl) thiocyanate?
The canonical SMILES for (4-amino-3,5-dichlorophenyl) thiocyanate is N#CSc1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of (4-amino-3,5-dichlorophenyl) thiocyanate?
The InChIKey is VJUNBEHHFKUMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2N2S/c8-5-1-4(12-3-10)2-6(9)7(5)11/h1-2H,11H2.
What are the key properties of (4-amino-3,5-dichlorophenyl) thiocyanate?
(4-amino-3,5-dichlorophenyl) thiocyanate has a molecular weight of 219.10 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-dichlorophenyl) thiocyanate is sourced from PubChem (CID 26413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).