(2-phenylethylamino) thiocyanate

C9H10N2S — CID 174485656

IUPAC(2-phenylethylamino) thiocyanate
SMILESN#CSNCCc1ccccc1
InChIInChI=1S/C9H10N2S/c10-8-12-11-7-6-9-4-2-1-3-5-9/h1-5,11H,6-7H2
InChIKeyNQVDCHFQCUZXJC-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.95
Rot. Bonds4

About (2-phenylethylamino) thiocyanate

(2-phenylethylamino) thiocyanate (PubChem CID 174485656) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is (2-phenylethylamino) thiocyanate.

Molecular Properties

Compound Name(2-phenylethylamino) thiocyanate
PubChem CID174485656
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name(2-phenylethylamino) thiocyanate
SMILESN#CSNCCc1ccccc1
InChIInChI=1S/C9H10N2S/c10-8-12-11-7-6-9-4-2-1-3-5-9/h1-5,11H,6-7H2
InChIKeyNQVDCHFQCUZXJC-UHFFFAOYSA-N
XLogP1.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenylethylamino) thiocyanate?
The IUPAC name of (2-phenylethylamino) thiocyanate (CID 174485656) is (2-phenylethylamino) thiocyanate.
What is the SMILES notation for (2-phenylethylamino) thiocyanate?
The canonical SMILES for (2-phenylethylamino) thiocyanate is N#CSNCCc1ccccc1.
What is the InChIKey of (2-phenylethylamino) thiocyanate?
The InChIKey is NQVDCHFQCUZXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c10-8-12-11-7-6-9-4-2-1-3-5-9/h1-5,11H,6-7H2.
What are the key properties of (2-phenylethylamino) thiocyanate?
(2-phenylethylamino) thiocyanate has a molecular weight of 178.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylethylamino) thiocyanate is sourced from PubChem (CID 174485656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).