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

C11H11N3O3S2 — CID 137138792

IUPAC5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1cc(/C=N/c2n[nH]c(=S)s2)cc(OC)c1O
InChIInChI=1S/C11H11N3O3S2/c1-16-7-3-6(4-8(17-2)9(7)15)5-12-10-13-14-11(18)19-10/h3-5,15H,1-2H3,(H,14,18)/b12-5+
InChIKeyDWMQSZUFDJMDOJ-LFYBBSHMSA-N
MW297.36 g/mol
LogP2.67
Rot. Bonds4

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

5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 137138792) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID137138792
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1cc(/C=N/c2n[nH]c(=S)s2)cc(OC)c1O
InChIInChI=1S/C11H11N3O3S2/c1-16-7-3-6(4-8(17-2)9(7)15)5-12-10-13-14-11(18)19-10/h3-5,15H,1-2H3,(H,14,18)/b12-5+
InChIKeyDWMQSZUFDJMDOJ-LFYBBSHMSA-N
XLogP2.67
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135548689
N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
CID 135548620
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
2-((2,4,6-Trimethoxybenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (16)
CID 122172774
Tyrosinase-IN-1
CID 137138791
N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135433201
{[(3,4,5-Trimethoxyphenyl)methylidene]amino}thiourea
CID 6861395
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545
2-((3,5-Dimethoxybenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (11)
CID 122172770
4-Hydroxy-3,5-dimethoxybenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 135412207
Hydrazinecarbothioamide, 2-[(3-hydroxy-4-methoxyphenyl)methylene]-
CID 704492

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 137138792) is 5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is COc1cc(/C=N/c2n[nH]c(=S)s2)cc(OC)c1O.
What is the InChIKey of 5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DWMQSZUFDJMDOJ-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c1-16-7-3-6(4-8(17-2)9(7)15)5-12-10-13-14-11(18)19-10/h3-5,15H,1-2H3,(H,14,18)/b12-5+.
What are the key properties of 5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 297.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 137138792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).