[3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate

C12H13N3OS2 — CID 21397217

IUPAC[3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate
SMILES[H]/N=C1\SCC(SC#N)N1CC(O)c1ccccc1
InChIInChI=1S/C12H13N3OS2/c13-8-18-11-7-17-12(14)15(11)6-10(16)9-4-2-1-3-5-9/h1-5,10-11,14,16H,6-7H2/b14-12-
InChIKeyQIUYAMFGYGVFTH-OWBHPGMISA-N
MW279.39 g/mol
LogP2.24
Rot. Bonds4

About [3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate

[3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate (PubChem CID 21397217) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is [3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate
PubChem CID21397217
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name[3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate
SMILES[H]/N=C1\SCC(SC#N)N1CC(O)c1ccccc1
InChIInChI=1S/C12H13N3OS2/c13-8-18-11-7-17-12(14)15(11)6-10(16)9-4-2-1-3-5-9/h1-5,10-11,14,16H,6-7H2/b14-12-
InChIKeyQIUYAMFGYGVFTH-OWBHPGMISA-N
XLogP2.24
TPSA71.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate
CID 86735207
2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol;sulfuric acid
CID 131888052
2-(2-imino-1-pyridinyl)-1-phenylethanol
CID 2801660
1-(2-hydroxy-2-phenylethyl)piperidine-4-carbonitrile
CID 48940005
2-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]acetonitrile
CID 145394980
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-phenylethanol
CID 3123763
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenylethanol chloride
CID 53314647
1,3-bis(2-hydroxy-2-phenylethyl)benzimidazol-2-one
CID 21492519
(1R)-1-phenyl-2-pyrazol-1-ylethanol
CID 712326
tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate
CID 168793676
1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721423
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-phenylethanol
CID 103936768

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate?
The IUPAC name of [3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate (CID 21397217) is [3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate.
What is the SMILES notation for [3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate?
The canonical SMILES for [3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate is [H]/N=C1\SCC(SC#N)N1CC(O)c1ccccc1.
What is the InChIKey of [3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate?
The InChIKey is QIUYAMFGYGVFTH-OWBHPGMISA-N. The full InChI is InChI=1S/C12H13N3OS2/c13-8-18-11-7-17-12(14)15(11)6-10(16)9-4-2-1-3-5-9/h1-5,10-11,14,16H,6-7H2/b14-12-.
What are the key properties of [3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate?
[3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate has a molecular weight of 279.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate is sourced from PubChem (CID 21397217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).