5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol

C9H11N3O2S2 — CID 23191722

IUPAC5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol
SMILESCc1ccc(O)c(O)c1.Nc1n[nH]c(=S)s1
InChIInChI=1S/C7H8O2.C2H3N3S2/c1-5-2-3-6(8)7(9)4-5;3-1-4-5-2(6)7-1/h2-4,8-9H,1H3;(H2,3,4)(H,5,6)
InChIKeyPDCRKQCLQKZLRP-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.19
Rot. Bonds

About 5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol

5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol (PubChem CID 23191722) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol.

Molecular Properties

Compound Name5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol
PubChem CID23191722
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC Name5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol
SMILESCc1ccc(O)c(O)c1.Nc1n[nH]c(=S)s1
InChIInChI=1S/C7H8O2.C2H3N3S2/c1-5-2-3-6(8)7(9)4-5;3-1-4-5-2(6)7-1/h2-4,8-9H,1H3;(H2,3,4)(H,5,6)
InChIKeyPDCRKQCLQKZLRP-UHFFFAOYSA-N
XLogP2.19
TPSA95.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol?
The IUPAC name of 5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol (CID 23191722) is 5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol.
What is the SMILES notation for 5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol?
The canonical SMILES for 5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol is Cc1ccc(O)c(O)c1.Nc1n[nH]c(=S)s1.
What is the InChIKey of 5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol?
The InChIKey is PDCRKQCLQKZLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C2H3N3S2/c1-5-2-3-6(8)7(9)4-5;3-1-4-5-2(6)7-1/h2-4,8-9H,1H3;(H2,3,4)(H,5,6).
What are the key properties of 5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol?
5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol has a molecular weight of 257.34 g/mol, XLogP of 2.19, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3H-1,3,4-thiadiazole-2-thione;4-methylbenzene-1,2-diol is sourced from PubChem (CID 23191722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).