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

C10H9N3O2S2 — CID 137138791

IUPAC5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1cc(/C=N/c2n[nH]c(=S)s2)ccc1O
InChIInChI=1S/C10H9N3O2S2/c1-15-8-4-6(2-3-7(8)14)5-11-9-12-13-10(16)17-9/h2-5,14H,1H3,(H,13,16)/b11-5+
InChIKeyRNSYZQZFZRNFIW-VZUCSPMQSA-N
MW267.33 g/mol
LogP2.67
Rot. Bonds3

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

5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 137138791) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID137138791
Molecular FormulaC10H9N3O2S2
Molecular Weight267.33 g/mol
Exact Mass267.01
IUPAC Name5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1cc(/C=N/c2n[nH]c(=S)s2)ccc1O
InChIInChI=1S/C10H9N3O2S2/c1-15-8-4-6(2-3-7(8)14)5-11-9-12-13-10(16)17-9/h2-5,14H,1H3,(H,13,16)/b11-5+
InChIKeyRNSYZQZFZRNFIW-VZUCSPMQSA-N
XLogP2.67
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.67
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

N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
CID 135548620
2-Methoxy-4-[(4,5,6,7-tetrahydro-3H-azepin-2-yl)-hydrazonomethyl]-phenol
CID 135576363
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
4-(((5-Mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)-2,6-dimethoxyphenol (15)
CID 137138792
{[(1E)-2-(3,4-dimethoxyphenyl)-1-azavinyl]amino}methylthiomethane-1-thione
CID 6893971
5-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-3-ol
CID 135412161
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
2-methoxy-5-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenol
CID 6858452
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545
Hydrazinecarbothioamide, 2-[(2-hydroxy-3-methoxyphenyl)methylene]-
CID 135472436
Veratraldehyde (8CI), thiosemicarbazone
CID 6474566
5-[(E)-(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
CID 15483757

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 137138791) is 5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is COc1cc(/C=N/c2n[nH]c(=S)s2)ccc1O.
What is the InChIKey of 5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is RNSYZQZFZRNFIW-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H9N3O2S2/c1-15-8-4-6(2-3-7(8)14)5-11-9-12-13-10(16)17-9/h2-5,14H,1H3,(H,13,16)/b11-5+.
What are the key properties of 5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 267.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 137138791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).