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

C19H23BrN4S — CID 70693935

IUPAC3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.CCCCCc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1
InChIInChI=1S/C19H22N4S.BrH/c1-2-3-5-12-18-22-19(21-15-16-9-8-13-20-14-16)24-23(18)17-10-6-4-7-11-17;/h4,6-11,13-14H,2-3,5,12,15H2,1H3;1H/b21-19+;
InChIKeyHQRNKUZRMBYADA-UXJRWBAGSA-N
MW419.39 g/mol
LogP4.74
Rot. Bonds7

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

3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 70693935) has the molecular formula C19H23BrN4S and a molecular weight of 419.39 g/mol. Its IUPAC name is 3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound Name3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID70693935
Molecular FormulaC19H23BrN4S
Molecular Weight419.39 g/mol
Exact Mass418.08
IUPAC Name3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.CCCCCc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1
InChIInChI=1S/C19H22N4S.BrH/c1-2-3-5-12-18-22-19(21-15-16-9-8-13-20-14-16)24-23(18)17-10-6-4-7-11-17;/h4,6-11,13-14H,2-3,5,12,15H2,1H3;1H/b21-19+;
InChIKeyHQRNKUZRMBYADA-UXJRWBAGSA-N
XLogP4.74
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.74
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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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(3-methyl-2-pyridinyl)aniline
CID 22493356
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3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride
CID 57326400
1,1-Dimethyl-3-[4-(pyridin-3-ylmethyl)-5-sulfanylidene-1,2,4-dithiazolidin-3-ylidene]thiourea
CID 371401
4-phenyl-N-prop-2-enyl-3-(2-pyridinylmethylideneamino)-2-thiazolimine
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(E)-N-ethyl-4-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
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4-(2-fluorophenyl)-N-methyl-3-[1-(3-pyridinyl)ethylideneamino]-2-thiazolimine
CID 9666217
3-(1-Methyl-4,5-dihydro-1H-imidazol-2-ylmethyl)-pyridine
CID 10035109
3-[(1-Benzyl-4,5-dihydroimidazol-2-yl)methyl]pyridine
CID 11010423
3-[(1-Ethyl-4,5-dihydroimidazol-2-yl)methyl]pyridine
CID 11052425
3-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]pyridine
CID 11074146
2-(4-nitrophenyl)-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
CID 70681448

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of 3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide (CID 70693935) is 3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for 3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for 3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide is Br.CCCCCc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1.
What is the InChIKey of 3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is HQRNKUZRMBYADA-UXJRWBAGSA-N. The full InChI is InChI=1S/C19H22N4S.BrH/c1-2-3-5-12-18-22-19(21-15-16-9-8-13-20-14-16)24-23(18)17-10-6-4-7-11-17;/h4,6-11,13-14H,2-3,5,12,15H2,1H3;1H/b21-19+;.
What are the key properties of 3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 419.39 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 70693935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).