2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate

C12H14N3OS2- — CID 86735207

IUPAC2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate
SMILESN#C[S-].[H]/N=C1\SCCN1CC(O)c1ccccc1
InChIInChI=1S/C11H14N2OS.CHNS/c12-11-13(6-7-15-11)8-10(14)9-4-2-1-3-5-9;2-1-3/h1-5,10,12,14H,6-8H2;3H/p-1/b12-11-;
InChIKeyIRSCLJADMXHRLY-AFEZEDKISA-M
MW280.40 g/mol
LogP1.72
Rot. Bonds3

About 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate

2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate (PubChem CID 86735207) has the molecular formula C12H14N3OS2- and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate.

Molecular Properties

Compound Name2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate
PubChem CID86735207
Molecular FormulaC12H14N3OS2-
Molecular Weight280.40 g/mol
Exact Mass280.06
IUPAC Name2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate
SMILESN#C[S-].[H]/N=C1\SCCN1CC(O)c1ccccc1
InChIInChI=1S/C11H14N2OS.CHNS/c12-11-13(6-7-15-11)8-10(14)9-4-2-1-3-5-9;2-1-3/h1-5,10,12,14H,6-8H2;3H/p-1/b12-11-;
InChIKeyIRSCLJADMXHRLY-AFEZEDKISA-M
XLogP1.72
TPSA71.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.72
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol;sulfuric acid
CID 131888052
3-benzyl-1,3-thiazolidin-2-imine
CID 15163853
[3-(2-hydroxy-2-phenylethyl)-2-imino-1,3-thiazolidin-4-yl] thiocyanate
CID 21397217
1-ethyl-4-(2-hydroxy-2-phenylethyl)piperazine-2,3-dione
CID 60886984
2-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]acetonitrile
CID 145394980
2-(2-imino-1-pyridinyl)-1-phenylethanol
CID 2801660
1-(2-hydroxy-2-phenylethyl)piperidine-4-carbonitrile
CID 48940005
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-phenylethanol
CID 3123763
1-(2-hydroxy-2-phenylethyl)imidazolidine-2-thione
CID 21482924
N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-N-methylacetamide
CID 95308677
4-(2-hydroxy-2-phenylethyl)morpholin-3-one
CID 79469635
2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]pentanenitrile
CID 63339768

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate?
The IUPAC name of 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate (CID 86735207) is 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate.
What is the SMILES notation for 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate?
The canonical SMILES for 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate is N#C[S-].[H]/N=C1\SCCN1CC(O)c1ccccc1.
What is the InChIKey of 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate?
The InChIKey is IRSCLJADMXHRLY-AFEZEDKISA-M. The full InChI is InChI=1S/C11H14N2OS.CHNS/c12-11-13(6-7-15-11)8-10(14)9-4-2-1-3-5-9;2-1-3/h1-5,10,12,14H,6-8H2;3H/p-1/b12-11-;.
What are the key properties of 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate?
2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate has a molecular weight of 280.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanol thiocyanate is sourced from PubChem (CID 86735207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).