(4-amino-3-chlorophenyl) thiocyanate

C7H5ClN2S — CID 591125

IUPAC(4-amino-3-chlorophenyl) thiocyanate
SMILESN#CSc1ccc(N)c(Cl)c1
InChIInChI=1S/C7H5ClN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2
InChIKeyTZBOJMWJGHBCEV-UHFFFAOYSA-N
MW184.65 g/mol
LogP2.50
Rot. Bonds1

About (4-amino-3-chlorophenyl) thiocyanate

(4-amino-3-chlorophenyl) thiocyanate (PubChem CID 591125) has the molecular formula C7H5ClN2S and a molecular weight of 184.65 g/mol. Its IUPAC name is (4-amino-3-chlorophenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-3-chlorophenyl) thiocyanate
PubChem CID591125
Molecular FormulaC7H5ClN2S
Molecular Weight184.65 g/mol
Exact Mass183.99
IUPAC Name(4-amino-3-chlorophenyl) thiocyanate
SMILESN#CSc1ccc(N)c(Cl)c1
InChIInChI=1S/C7H5ClN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2
InChIKeyTZBOJMWJGHBCEV-UHFFFAOYSA-N
XLogP2.50
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.65
LogP ≤ 52.50
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-chlorophenyl) thiocyanate?
The IUPAC name of (4-amino-3-chlorophenyl) thiocyanate (CID 591125) is (4-amino-3-chlorophenyl) thiocyanate.
What is the SMILES notation for (4-amino-3-chlorophenyl) thiocyanate?
The canonical SMILES for (4-amino-3-chlorophenyl) thiocyanate is N#CSc1ccc(N)c(Cl)c1.
What is the InChIKey of (4-amino-3-chlorophenyl) thiocyanate?
The InChIKey is TZBOJMWJGHBCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2S/c8-6-3-5(11-4-9)1-2-7(6)10/h1-3H,10H2.
What are the key properties of (4-amino-3-chlorophenyl) thiocyanate?
(4-amino-3-chlorophenyl) thiocyanate has a molecular weight of 184.65 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chlorophenyl) thiocyanate is sourced from PubChem (CID 591125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).