5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

C9H7N3OS2 — CID 135688242

IUPAC5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccccc1/C=N/c1n[nH]c(=S)s1
InChIInChI=1S/C9H7N3OS2/c13-7-4-2-1-3-6(7)5-10-8-11-12-9(14)15-8/h1-5,13H,(H,12,14)/b10-5+
InChIKeyIALAVJLXFRTJRB-BJMVGYQFSA-N
MW237.31 g/mol
LogP2.66
Rot. Bonds2

About 5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 135688242) has the molecular formula C9H7N3OS2 and a molecular weight of 237.31 g/mol. Its IUPAC name is 5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID135688242
Molecular FormulaC9H7N3OS2
Molecular Weight237.31 g/mol
Exact Mass237.00
IUPAC Name5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccccc1/C=N/c1n[nH]c(=S)s1
InChIInChI=1S/C9H7N3OS2/c13-7-4-2-1-3-6(7)5-10-8-11-12-9(14)15-8/h1-5,13H,(H,12,14)/b10-5+
InChIKeyIALAVJLXFRTJRB-BJMVGYQFSA-N
XLogP2.66
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
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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Related Compounds

Salicylaldehyde Thiosemicarbazone
CID 135423926
4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
2-((2-Methoxybenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (10)
CID 122172769
4-(((5-Mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)benzene-1,3-diol (13)
CID 135613107
Bissalicylidene thiocarbohydrazide
CID 3446799
[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 6875532
5-[4-Hydroxyphenyl]-1,3,4-thiadiazole-2(3H)-thione
CID 135514777
4-Bromo-2-(((5-mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)phenol (7)
CID 135716914
4-Chloro-2-(((5-mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)phenol (6)
CID 137138790
Methyl 2-(2-hydroxybenzylidene)hydrazinecarbodithioate
CID 135545742
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917
2-[(E)-(2-hydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 135819633

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 135688242) is 5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is Oc1ccccc1/C=N/c1n[nH]c(=S)s1.
What is the InChIKey of 5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is IALAVJLXFRTJRB-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H7N3OS2/c13-7-4-2-1-3-6(7)5-10-8-11-12-9(14)15-8/h1-5,13H,(H,12,14)/b10-5+.
What are the key properties of 5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 237.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 135688242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).