3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole

C10H10N2S — CID 123359360

IUPAC3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole
SMILESCc1nc(C2=CC=CCC=C2)ns1
InChIInChI=1S/C10H10N2S/c1-8-11-10(12-13-8)9-6-4-2-3-5-7-9/h2,4-7H,3H2,1H3
InChIKeyXTWNWDWCZHEIJT-UHFFFAOYSA-N
MW190.27 g/mol
LogP2.75
Rot. Bonds1

About 3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole

3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole (PubChem CID 123359360) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole
PubChem CID123359360
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole
SMILESCc1nc(C2=CC=CCC=C2)ns1
InChIInChI=1S/C10H10N2S/c1-8-11-10(12-13-8)9-6-4-2-3-5-7-9/h2,4-7H,3H2,1H3
InChIKeyXTWNWDWCZHEIJT-UHFFFAOYSA-N
XLogP2.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole?
The IUPAC name of 3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole (CID 123359360) is 3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole?
The canonical SMILES for 3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole is Cc1nc(C2=CC=CCC=C2)ns1.
What is the InChIKey of 3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole?
The InChIKey is XTWNWDWCZHEIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S/c1-8-11-10(12-13-8)9-6-4-2-3-5-7-9/h2,4-7H,3H2,1H3.
What are the key properties of 3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole?
3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole has a molecular weight of 190.27 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3,6-trien-1-yl-5-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 123359360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).