3-butyl-4-phenyl-1,2,5-thiadiazole

C12H14N2S — CID 12689837

IUPAC3-butyl-4-phenyl-1,2,5-thiadiazole
SMILESCCCCc1nsnc1-c1ccccc1
InChIInChI=1S/C12H14N2S/c1-2-3-9-11-12(14-15-13-11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyNLQNVTNLQRLWBK-UHFFFAOYSA-N
MW218.33 g/mol
LogP3.55
Rot. Bonds4

About 3-butyl-4-phenyl-1,2,5-thiadiazole

3-butyl-4-phenyl-1,2,5-thiadiazole (PubChem CID 12689837) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is 3-butyl-4-phenyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-butyl-4-phenyl-1,2,5-thiadiazole
PubChem CID12689837
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Name3-butyl-4-phenyl-1,2,5-thiadiazole
SMILESCCCCc1nsnc1-c1ccccc1
InChIInChI=1S/C12H14N2S/c1-2-3-9-11-12(14-15-13-11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyNLQNVTNLQRLWBK-UHFFFAOYSA-N
XLogP3.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-Diphenyl-1,2,3-triazole
CID 613500
3,4-Diphenyl-1,2,5-oxadiazole
CID 140581
5-methyl-4-phenyl-1H-1,2,3-triazole
CID 12207442
3-Methyl-4-phenylfurazan
CID 139130
3-Methyl-4-phenylfuroxan
CID 12219475
4-Methyl-2-oxo-3-phenyl-1,2,5lambda~5~-oxadiazole
CID 13144102
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
3,4-Diphenyl-1,2,5-thiadiazole
CID 585569
3-Methyl-4-phenyl-1,2,5-thiadiazole
CID 12503516
3-(Fluoromethyl)-4-phenyl-1,2,5-thiadiazole 2-oxide
CID 162393144
3-Chloro-4-phenyl-1,2,5-thiadiazole
CID 2764044
3-(4-Chlorophenyl)-4-phenyl-1,2,5-thiadiazole
CID 11086920

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-phenyl-1,2,5-thiadiazole?
The IUPAC name of 3-butyl-4-phenyl-1,2,5-thiadiazole (CID 12689837) is 3-butyl-4-phenyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-butyl-4-phenyl-1,2,5-thiadiazole?
The canonical SMILES for 3-butyl-4-phenyl-1,2,5-thiadiazole is CCCCc1nsnc1-c1ccccc1.
What is the InChIKey of 3-butyl-4-phenyl-1,2,5-thiadiazole?
The InChIKey is NLQNVTNLQRLWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-3-9-11-12(14-15-13-11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of 3-butyl-4-phenyl-1,2,5-thiadiazole?
3-butyl-4-phenyl-1,2,5-thiadiazole has a molecular weight of 218.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-phenyl-1,2,5-thiadiazole is sourced from PubChem (CID 12689837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).