[3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide

C7H8N4S — CID 86130081

IUPAC[3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide
SMILESN#CCCN1CCS/C1=N\C#N
InChIInChI=1S/C7H8N4S/c8-2-1-3-11-4-5-12-7(11)10-6-9/h1,3-5H2/b10-7-
InChIKeyARBBHFWFJNXAKC-YFHOEESVSA-N
MW180.24 g/mol
LogP0.79
Rot. Bonds2

About [3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide

[3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 86130081) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is [3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID86130081
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name[3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide
SMILESN#CCCN1CCS/C1=N\C#N
InChIInChI=1S/C7H8N4S/c8-2-1-3-11-4-5-12-7(11)10-6-9/h1,3-5H2/b10-7-
InChIKeyARBBHFWFJNXAKC-YFHOEESVSA-N
XLogP0.79
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide (CID 86130081) is [3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide is N#CCCN1CCS/C1=N\C#N.
What is the InChIKey of [3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is ARBBHFWFJNXAKC-YFHOEESVSA-N. The full InChI is InChI=1S/C7H8N4S/c8-2-1-3-11-4-5-12-7(11)10-6-9/h1,3-5H2/b10-7-.
What are the key properties of [3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide?
[3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 180.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanoethyl)-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 86130081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).