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

C15H15BrN4S — CID 70691898

IUPAC3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1
InChIInChI=1S/C15H14N4S.BrH/c1-12-18-15(17-11-13-6-5-9-16-10-13)20-19(12)14-7-3-2-4-8-14;/h2-10H,11H2,1H3;1H/b17-15+;
InChIKeyDFXXVLGFNQFCOG-INTLEYBYSA-N
MW363.28 g/mol
LogP3.32
Rot. Bonds3

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

3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 70691898) has the molecular formula C15H15BrN4S and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound Name3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID70691898
Molecular FormulaC15H15BrN4S
Molecular Weight363.28 g/mol
Exact Mass362.02
IUPAC Name3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1
InChIInChI=1S/C15H14N4S.BrH/c1-12-18-15(17-11-13-6-5-9-16-10-13)20-19(12)14-7-3-2-4-8-14;/h2-10H,11H2,1H3;1H/b17-15+;
InChIKeyDFXXVLGFNQFCOG-INTLEYBYSA-N
XLogP3.32
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.32
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

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Ki 1769
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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
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3-[2-(1-Methyl-4,5-dihydroimidazol-2-yl)ethyl]pyridine
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3-[(1-Benzyl-4,5-dihydroimidazol-2-yl)methyl]pyridine
CID 11010423

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of 3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide (CID 70691898) is 3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for 3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for 3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide is Br.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is DFXXVLGFNQFCOG-INTLEYBYSA-N. The full InChI is InChI=1S/C15H14N4S.BrH/c1-12-18-15(17-11-13-6-5-9-16-10-13)20-19(12)14-7-3-2-4-8-14;/h2-10H,11H2,1H3;1H/b17-15+;.
What are the key properties of 3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 363.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 70691898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).