4-(3-methylphenyl)thiadiazole

C9H8N2S — CID 59767702

IUPAC4-(3-methylphenyl)thiadiazole
SMILESCc1cccc(-c2csnn2)c1
InChIInChI=1S/C9H8N2S/c1-7-3-2-4-8(5-7)9-6-12-11-10-9/h2-6H,1H3
InChIKeyQXKOUGVOSUFOHE-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.51
Rot. Bonds1

About 4-(3-methylphenyl)thiadiazole

4-(3-methylphenyl)thiadiazole (PubChem CID 59767702) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-(3-methylphenyl)thiadiazole.

Molecular Properties

Compound Name4-(3-methylphenyl)thiadiazole
PubChem CID59767702
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name4-(3-methylphenyl)thiadiazole
SMILESCc1cccc(-c2csnn2)c1
InChIInChI=1S/C9H8N2S/c1-7-3-2-4-8(5-7)9-6-12-11-10-9/h2-6H,1H3
InChIKeyQXKOUGVOSUFOHE-UHFFFAOYSA-N
XLogP2.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)thiadiazole?
The IUPAC name of 4-(3-methylphenyl)thiadiazole (CID 59767702) is 4-(3-methylphenyl)thiadiazole.
What is the SMILES notation for 4-(3-methylphenyl)thiadiazole?
The canonical SMILES for 4-(3-methylphenyl)thiadiazole is Cc1cccc(-c2csnn2)c1.
What is the InChIKey of 4-(3-methylphenyl)thiadiazole?
The InChIKey is QXKOUGVOSUFOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-7-3-2-4-8(5-7)9-6-12-11-10-9/h2-6H,1H3.
What are the key properties of 4-(3-methylphenyl)thiadiazole?
4-(3-methylphenyl)thiadiazole has a molecular weight of 176.24 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)thiadiazole is sourced from PubChem (CID 59767702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).