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

C7H6N2OS3 — CID 130588174

IUPAC5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(-c2n[nH]c(=S)s2)s1
InChIInChI=1S/C7H6N2OS3/c1-10-5-3-2-4(12-5)6-8-9-7(11)13-6/h2-3H,1H3,(H,9,11)
InChIKeyUKJYDLDMEZMXOB-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.94
Rot. Bonds2

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

5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 130588174) has the molecular formula C7H6N2OS3 and a molecular weight of 230.34 g/mol. Its IUPAC name is 5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID130588174
Molecular FormulaC7H6N2OS3
Molecular Weight230.34 g/mol
Exact Mass229.96
IUPAC Name5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(-c2n[nH]c(=S)s2)s1
InChIInChI=1S/C7H6N2OS3/c1-10-5-3-2-4(12-5)6-8-9-7(11)13-6/h2-3H,1H3,(H,9,11)
InChIKeyUKJYDLDMEZMXOB-UHFFFAOYSA-N
XLogP2.94
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione (CID 130588174) is 5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione is COc1ccc(-c2n[nH]c(=S)s2)s1.
What is the InChIKey of 5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is UKJYDLDMEZMXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS3/c1-10-5-3-2-4(12-5)6-8-9-7(11)13-6/h2-3H,1H3,(H,9,11).
What are the key properties of 5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione?
5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 230.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxythiophen-2-yl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 130588174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).