3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione

C15H12N2OS2 — CID 135971430

IUPAC3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(-c2nn(Cc3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C15H12N2OS2/c18-13-8-6-12(7-9-13)14-16-17(15(19)20-14)10-11-4-2-1-3-5-11/h1-9,18H,10H2
InChIKeyLKJYZAFYDLODHD-UHFFFAOYSA-N
MW300.41 g/mol
LogP4.09
Rot. Bonds3

About 3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione

3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione (PubChem CID 135971430) has the molecular formula C15H12N2OS2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione
PubChem CID135971430
Molecular FormulaC15H12N2OS2
Molecular Weight300.41 g/mol
Exact Mass300.04
IUPAC Name3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(-c2nn(Cc3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C15H12N2OS2/c18-13-8-6-12(7-9-13)14-16-17(15(19)20-14)10-11-4-2-1-3-5-11/h1-9,18H,10H2
InChIKeyLKJYZAFYDLODHD-UHFFFAOYSA-N
XLogP4.09
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-hydroxybenzylidene)-N-methylbenzenecarbothiohydrazide
CID 135446725
4-(5-Phenyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenol
CID 577855
5-(4-Hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione
CID 135971432
2,5-Bis(4-hydroxyphenyl)-1,3,4-thiadiazole
CID 5159154
N-[(2-hydroxyphenyl)methylideneamino]-N-methylbenzenecarbothioamide
CID 867834
4-[2-[(Z)-benzylideneamino]-5H-thiazolo[4,3-b][1,3,4]thiadiazol-5-yl]phenol
CID 71597113
4-[(Z)-[5-(4-hydroxyphenyl)-5H-thiazolo[4,3-b][1,3,4]thiadiazol-2-yl]iminomethyl]phenol
CID 136252851
3-Benzyl-4-hydroxy-5-[(4-hydroxyphenyl)methyliminomethyl]-1,3-thiazole-2-thione
CID 136404602
4-(5-Cyclohexa-1,3-dien-1-yl-1,3,4-thiadiazol-2-yl)phenol
CID 136445126
4-(5-Phenyl-1,3,4-thiadiazol-2-yl)phenol
CID 136466658
4-(2-Phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)phenol
CID 137103601
4-[(2R)-5-phenyl-2,3-dihydro-1,3,4-thiadiazol-2-yl]phenol
CID 781061

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione (CID 135971430) is 3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione is Oc1ccc(-c2nn(Cc3ccccc3)c(=S)s2)cc1.
What is the InChIKey of 3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione?
The InChIKey is LKJYZAFYDLODHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS2/c18-13-8-6-12(7-9-13)14-16-17(15(19)20-14)10-11-4-2-1-3-5-11/h1-9,18H,10H2.
What are the key properties of 3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione?
3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione has a molecular weight of 300.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 135971430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).