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

C24H19BrN4S — CID 70683450

IUPAC2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1
InChIInChI=1S/C24H18N4S.BrH/c1-2-10-20(11-3-1)23-27-24(26-17-18-8-7-15-25-16-18)29-28(23)22-14-6-12-19-9-4-5-13-21(19)22;/h1-16H,17H2;1H/b26-24+;
InChIKeyRSHGFBUYPYIISA-DVNIKIMTSA-N
MW475.42 g/mol
LogP5.83
Rot. Bonds4

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

2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 70683450) has the molecular formula C24H19BrN4S and a molecular weight of 475.42 g/mol. Its IUPAC name is 2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound Name2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID70683450
Molecular FormulaC24H19BrN4S
Molecular Weight475.42 g/mol
Exact Mass474.05
IUPAC Name2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1
InChIInChI=1S/C24H18N4S.BrH/c1-2-10-20(11-3-1)23-27-24(26-17-18-8-7-15-25-16-18)29-28(23)22-14-6-12-19-9-4-5-13-21(19)22;/h1-16H,17H2;1H/b26-24+;
InChIKeyRSHGFBUYPYIISA-DVNIKIMTSA-N
XLogP5.83
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of 2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide (CID 70683450) is 2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for 2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for 2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide is Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1.
What is the InChIKey of 2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is RSHGFBUYPYIISA-DVNIKIMTSA-N. The full InChI is InChI=1S/C24H18N4S.BrH/c1-2-10-20(11-3-1)23-27-24(26-17-18-8-7-15-25-16-18)29-28(23)22-14-6-12-19-9-4-5-13-21(19)22;/h1-16H,17H2;1H/b26-24+;.
What are the key properties of 2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide?
2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 475.42 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-3-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 70683450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).