2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile

C11H15N3S — CID 87309589

IUPAC2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile
SMILESCCCCCC1CSC(=C(C#N)C#N)N1
InChIInChI=1S/C11H15N3S/c1-2-3-4-5-10-8-15-11(14-10)9(6-12)7-13/h10,14H,2-5,8H2,1H3
InChIKeyADOXOZDZXUXCIW-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.53
Rot. Bonds4

About 2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile

2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile (PubChem CID 87309589) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile
PubChem CID87309589
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile
SMILESCCCCCC1CSC(=C(C#N)C#N)N1
InChIInChI=1S/C11H15N3S/c1-2-3-4-5-10-8-15-11(14-10)9(6-12)7-13/h10,14H,2-5,8H2,1H3
InChIKeyADOXOZDZXUXCIW-UHFFFAOYSA-N
XLogP2.53
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile?
The IUPAC name of 2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile (CID 87309589) is 2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile is CCCCCC1CSC(=C(C#N)C#N)N1.
What is the InChIKey of 2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile?
The InChIKey is ADOXOZDZXUXCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-2-3-4-5-10-8-15-11(14-10)9(6-12)7-13/h10,14H,2-5,8H2,1H3.
What are the key properties of 2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile?
2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile has a molecular weight of 221.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentyl-1,3-thiazolidin-2-ylidene)propanedinitrile is sourced from PubChem (CID 87309589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).