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

C9H7N3O2S2 — CID 135613107

IUPAC5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(/C=N/c2n[nH]c(=S)s2)c(O)c1
InChIInChI=1S/C9H7N3O2S2/c13-6-2-1-5(7(14)3-6)4-10-8-11-12-9(15)16-8/h1-4,13-14H,(H,12,15)/b10-4+
InChIKeyWTGPNYCPNFSZTG-ONNFQVAWSA-N
MW253.31 g/mol
LogP2.36
Rot. Bonds2

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

5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 135613107) has the molecular formula C9H7N3O2S2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID135613107
Molecular FormulaC9H7N3O2S2
Molecular Weight253.31 g/mol
Exact Mass253.00
IUPAC Name5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(/C=N/c2n[nH]c(=S)s2)c(O)c1
InChIInChI=1S/C9H7N3O2S2/c13-6-2-1-5(7(14)3-6)4-10-8-11-12-9(15)16-8/h1-4,13-14H,(H,12,15)/b10-4+
InChIKeyWTGPNYCPNFSZTG-ONNFQVAWSA-N
XLogP2.36
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.36
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 135613107) is 5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is Oc1ccc(/C=N/c2n[nH]c(=S)s2)c(O)c1.
What is the InChIKey of 5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is WTGPNYCPNFSZTG-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H7N3O2S2/c13-6-2-1-5(7(14)3-6)4-10-8-11-12-9(15)16-8/h1-4,13-14H,(H,12,15)/b10-4+.
What are the key properties of 5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 253.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 135613107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).