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

C20H17BrN4S — CID 70696181

IUPAC2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1
InChIInChI=1S/C20H16N4S.BrH/c1-3-9-17(10-4-1)19-23-20(22-15-16-8-7-13-21-14-16)25-24(19)18-11-5-2-6-12-18;/h1-14H,15H2;1H/b22-20+;
InChIKeyDMQUPWZLZNRYFF-QPNALZDCSA-N
MW425.36 g/mol
LogP4.67
Rot. Bonds4

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

2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 70696181) has the molecular formula C20H17BrN4S and a molecular weight of 425.36 g/mol. Its IUPAC name is 2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound Name2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID70696181
Molecular FormulaC20H17BrN4S
Molecular Weight425.36 g/mol
Exact Mass424.04
IUPAC Name2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1
InChIInChI=1S/C20H16N4S.BrH/c1-3-9-17(10-4-1)19-23-20(22-15-16-8-7-13-21-14-16)25-24(19)18-11-5-2-6-12-18;/h1-14H,15H2;1H/b22-20+;
InChIKeyDMQUPWZLZNRYFF-QPNALZDCSA-N
XLogP4.67
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-(4-Carbamimidoylphenyl)-3-pyridinyl]methyl]benzenecarboximidamide
CID 11709683
6-[4-(4-Carbamimidoylphenyl)phenyl]pyridine-3-carboximidamide
CID 24752469
2-Cyclohexyl-5-methyl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine
CID 49869040
3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride
CID 57326400
Ki 1769
CID 131608
4-phenyl-N-prop-2-enyl-3-(2-pyridinylmethylideneamino)-2-thiazolimine
CID 6902581
(E)-N-ethyl-4-phenyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6902614
Nicotinaldehyde benzyl(phenyl)hydrazone
CID 9596970
4-Phenyl-1-(1-phenyl-1H-pyrrol-3-ylmethyl)-piperidine
CID 10495652
4-Phenyl-1-(1-phenyl-1H-pyrrol-3-ylmethyl)-1,2,3,6-tetrahydro-pyridine
CID 10543298
3-[(1-Benzyl-4,5-dihydroimidazol-2-yl)methyl]pyridine
CID 11010423
4-[6-(4-Carbamimidoylphenyl)-3-pyridinyl]benzenecarboximidamide
CID 11849618

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of 2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide (CID 70696181) is 2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for 2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for 2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide is Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1.
What is the InChIKey of 2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is DMQUPWZLZNRYFF-QPNALZDCSA-N. The full InChI is InChI=1S/C20H16N4S.BrH/c1-3-9-17(10-4-1)19-23-20(22-15-16-8-7-13-21-14-16)25-24(19)18-11-5-2-6-12-18;/h1-14H,15H2;1H/b22-20+;.
What are the key properties of 2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 425.36 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 70696181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).