3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide

C20H24BrN3OS — CID 57326315

IUPAC3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.CCCCC/N=c1/nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1
InChIInChI=1S/C20H23N3OS.BrH/c1-3-4-8-15-21-20-22-19(16-11-13-18(24-2)14-12-16)23(25-20)17-9-6-5-7-10-17;/h5-7,9-14H,3-4,8,15H2,1-2H3;1H/b21-20-;
InChIKeyVENIWILHBBDHRF-CFRCJOIHSA-N
MW434.40 g/mol
LogP5.28
Rot. Bonds7

About 3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide

3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 57326315) has the molecular formula C20H24BrN3OS and a molecular weight of 434.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID57326315
Molecular FormulaC20H24BrN3OS
Molecular Weight434.40 g/mol
Exact Mass433.08
IUPAC Name3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.CCCCC/N=c1/nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1
InChIInChI=1S/C20H23N3OS.BrH/c1-3-4-8-15-21-20-22-19(16-11-13-18(24-2)14-12-16)23(25-20)17-9-6-5-7-10-17;/h5-7,9-14H,3-4,8,15H2,1-2H3;1H/b21-20-;
InChIKeyVENIWILHBBDHRF-CFRCJOIHSA-N
XLogP5.28
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of 3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide (CID 57326315) is 3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide is Br.CCCCC/N=c1/nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is VENIWILHBBDHRF-CFRCJOIHSA-N. The full InChI is InChI=1S/C20H23N3OS.BrH/c1-3-4-8-15-21-20-22-19(16-11-13-18(24-2)14-12-16)23(25-20)17-9-6-5-7-10-17;/h5-7,9-14H,3-4,8,15H2,1-2H3;1H/b21-20-;.
What are the key properties of 3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 434.40 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-pentyl-2-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 57326315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).