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

C11H11N3O2S2 — CID 139082460

IUPAC5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCCOc1cccc(/C=N/c2n[nH]c(=S)s2)c1O
InChIInChI=1S/C11H11N3O2S2/c1-2-16-8-5-3-4-7(9(8)15)6-12-10-13-14-11(17)18-10/h3-6,15H,2H2,1H3,(H,14,17)/b12-6+
InChIKeyDLVMOHSIXNWQQG-WUXMJOGZSA-N
MW281.36 g/mol
LogP3.06
Rot. Bonds4

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

5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 139082460) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID139082460
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Name5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCCOc1cccc(/C=N/c2n[nH]c(=S)s2)c1O
InChIInChI=1S/C11H11N3O2S2/c1-2-16-8-5-3-4-7(9(8)15)6-12-10-13-14-11(17)18-10/h3-6,15H,2H2,1H3,(H,14,17)/b12-6+
InChIKeyDLVMOHSIXNWQQG-WUXMJOGZSA-N
XLogP3.06
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452584
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
Tyrosinase-IN-1
CID 137138791
4-(((5-Mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)-2,6-dimethoxyphenol (15)
CID 137138792
1-butyl-3-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135676295
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545
Hydrazinecarbothioamide, 2-[(2-hydroxy-3-methoxyphenyl)methylene]-
CID 135472436
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135519947
N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]oxamide
CID 135852634
[(E)-(2,3-dimethoxyphenyl)methyleneamino]thiourea
CID 5711039
Hydrazinecarbothioamide, 2-[(3-hydroxy-4-methoxyphenyl)methylene]-
CID 704492

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 139082460) is 5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is CCOc1cccc(/C=N/c2n[nH]c(=S)s2)c1O.
What is the InChIKey of 5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DLVMOHSIXNWQQG-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c1-2-16-8-5-3-4-7(9(8)15)6-12-10-13-14-11(17)18-10/h3-6,15H,2H2,1H3,(H,14,17)/b12-6+.
What are the key properties of 5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 281.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 139082460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).