2-(4-dodecylphenyl)-1,3,4-thiadiazole

C20H30N2S — CID 141273812

IUPAC2-(4-dodecylphenyl)-1,3,4-thiadiazole
SMILESCCCCCCCCCCCCc1ccc(-c2nncs2)cc1
InChIInChI=1S/C20H30N2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)20-22-21-17-23-20/h13-17H,2-12H2,1H3
InChIKeyZJXMLMQSOMJNMD-UHFFFAOYSA-N
MW330.54 g/mol
LogP6.67
Rot. Bonds12

About 2-(4-dodecylphenyl)-1,3,4-thiadiazole

2-(4-dodecylphenyl)-1,3,4-thiadiazole (PubChem CID 141273812) has the molecular formula C20H30N2S and a molecular weight of 330.54 g/mol. Its IUPAC name is 2-(4-dodecylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-dodecylphenyl)-1,3,4-thiadiazole
PubChem CID141273812
Molecular FormulaC20H30N2S
Molecular Weight330.54 g/mol
Exact Mass330.21
IUPAC Name2-(4-dodecylphenyl)-1,3,4-thiadiazole
SMILESCCCCCCCCCCCCc1ccc(-c2nncs2)cc1
InChIInChI=1S/C20H30N2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)20-22-21-17-23-20/h13-17H,2-12H2,1H3
InChIKeyZJXMLMQSOMJNMD-UHFFFAOYSA-N
XLogP6.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956
2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole
CID 54340876
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-butyl-4-nonylbenzene
CID 59545302
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
1-methyl-4-octylbenzene
CID 11052746
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709
4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole
CID 122363279
1-pentadecyl-4-phenylbenzene
CID 57166115
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1-ethyl-4-octacosylbenzene
CID 175218304
1-(chloromethyl)-4-(4-nonylphenyl)benzene
CID 21284608

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-dodecylphenyl)-1,3,4-thiadiazole (CID 141273812) is 2-(4-dodecylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-dodecylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-dodecylphenyl)-1,3,4-thiadiazole is CCCCCCCCCCCCc1ccc(-c2nncs2)cc1.
What is the InChIKey of 2-(4-dodecylphenyl)-1,3,4-thiadiazole?
The InChIKey is ZJXMLMQSOMJNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)20-22-21-17-23-20/h13-17H,2-12H2,1H3.
What are the key properties of 2-(4-dodecylphenyl)-1,3,4-thiadiazole?
2-(4-dodecylphenyl)-1,3,4-thiadiazole has a molecular weight of 330.54 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 141273812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).