N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide

C19H22BrN3S — CID 57326216

IUPACN-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.CCCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIInChI=1S/C19H21N3S.BrH/c1-2-3-10-15-20-19-21-18(16-11-6-4-7-12-16)22(23-19)17-13-8-5-9-14-17;/h4-9,11-14H,2-3,10,15H2,1H3;1H/b20-19+;
InChIKeyLNFLCAMTXWIKSP-RZLHGTIFSA-N
MW404.38 g/mol
LogP5.27
Rot. Bonds6

About N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide

N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 57326216) has the molecular formula C19H22BrN3S and a molecular weight of 404.38 g/mol. Its IUPAC name is N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound NameN-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID57326216
Molecular FormulaC19H22BrN3S
Molecular Weight404.38 g/mol
Exact Mass403.07
IUPAC NameN-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.CCCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIInChI=1S/C19H21N3S.BrH/c1-2-3-10-15-20-19-21-18(16-11-6-4-7-12-16)22(23-19)17-13-8-5-9-14-17;/h4-9,11-14H,2-3,10,15H2,1H3;1H/b20-19+;
InChIKeyLNFLCAMTXWIKSP-RZLHGTIFSA-N
XLogP5.27
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide (CID 57326216) is N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide is Br.CCCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1.
What is the InChIKey of N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is LNFLCAMTXWIKSP-RZLHGTIFSA-N. The full InChI is InChI=1S/C19H21N3S.BrH/c1-2-3-10-15-20-19-21-18(16-11-6-4-7-12-16)22(23-19)17-13-8-5-9-14-17;/h4-9,11-14H,2-3,10,15H2,1H3;1H/b20-19+;.
What are the key properties of N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 404.38 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 57326216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).