5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione

C8H6N2O2S2 — CID 135720088

IUPAC5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(-c2n[nH]c(=S)s2)cc1O
InChIInChI=1S/C8H6N2O2S2/c11-5-2-1-4(3-6(5)12)7-9-10-8(13)14-7/h1-3,11-12H,(H,10,13)
InChIKeyUYXPZODNLJNLFQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.28
Rot. Bonds1

About 5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione

5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 135720088) has the molecular formula C8H6N2O2S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID135720088
Molecular FormulaC8H6N2O2S2
Molecular Weight226.28 g/mol
Exact Mass225.99
IUPAC Name5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(-c2n[nH]c(=S)s2)cc1O
InChIInChI=1S/C8H6N2O2S2/c11-5-2-1-4(3-6(5)12)7-9-10-8(13)14-7/h1-3,11-12H,(H,10,13)
InChIKeyUYXPZODNLJNLFQ-UHFFFAOYSA-N
XLogP2.28
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea
CID 135488445
5-[4-Hydroxyphenyl]-1,3,4-thiadiazole-2(3H)-thione
CID 135514777
[(Z)-(3,4-dihydroxyphenyl)methyleneamino]thiourea
CID 135459389
1-(3,4-Dihydroxybenzylidene)thiosemicarbazide
CID 681134
[3,4-Dihydroxyphenylmethylene]carbonothioicdihydrazide
CID 163359826
5-(3-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
CID 23007076
5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol
CID 23191722
2-Mercapto-5-(3,4-dihydroxyphenyl)-1,3,4-oxadiazole
CID 135574467
5-(2,5-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
CID 135587742
5-(2-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
CID 135704465
4-[(Methylhydrazinylidene)methyl]benzene-1,2-diol
CID 136057227
[1-(3,4-Dihydroxyphenyl)ethylideneamino]thiourea
CID 136249880

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione (CID 135720088) is 5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione is Oc1ccc(-c2n[nH]c(=S)s2)cc1O.
What is the InChIKey of 5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is UYXPZODNLJNLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S2/c11-5-2-1-4(3-6(5)12)7-9-10-8(13)14-7/h1-3,11-12H,(H,10,13).
What are the key properties of 5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 226.28 g/mol, XLogP of 2.28, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 135720088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).