4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione

C13H14N2OS2 — CID 4274100

IUPAC4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione
SMILESCCCn1c(O)c(/C=N/c2ccccc2)sc1=S
InChIInChI=1S/C13H14N2OS2/c1-2-8-15-12(16)11(18-13(15)17)9-14-10-6-4-3-5-7-10/h3-7,9,16H,2,8H2,1H3/b14-9+
InChIKeyXMXBKXINELBDLZ-NTEUORMPSA-N
MW278.40 g/mol
LogP4.15
Rot. Bonds4

About 4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione

4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione (PubChem CID 4274100) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione
PubChem CID4274100
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione
SMILESCCCn1c(O)c(/C=N/c2ccccc2)sc1=S
InChIInChI=1S/C13H14N2OS2/c1-2-8-15-12(16)11(18-13(15)17)9-14-10-6-4-3-5-7-10/h3-7,9,16H,2,8H2,1H3/b14-9+
InChIKeyXMXBKXINELBDLZ-NTEUORMPSA-N
XLogP4.15
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione (CID 4274100) is 4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione is CCCn1c(O)c(/C=N/c2ccccc2)sc1=S.
What is the InChIKey of 4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione?
The InChIKey is XMXBKXINELBDLZ-NTEUORMPSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-2-8-15-12(16)11(18-13(15)17)9-14-10-6-4-3-5-7-10/h3-7,9,16H,2,8H2,1H3/b14-9+.
What are the key properties of 4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione?
4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione has a molecular weight of 278.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(phenyliminomethyl)-3-propyl-1,3-thiazole-2-thione is sourced from PubChem (CID 4274100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).