3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine

C19H17N4S+ — CID 2310723

IUPAC3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine
SMILESCc1cc(C[n+]2nc(-c3ccccc3)sc2N)c2ncccc2c1
InChIInChI=1S/C19H16N4S/c1-13-10-15-8-5-9-21-17(15)16(11-13)12-23-19(20)24-18(22-23)14-6-3-2-4-7-14/h2-11,20H,12H2,1H3/p+1
InChIKeyCKQGLMDRQFCHAV-UHFFFAOYSA-O
MW333.44 g/mol
LogP3.58
Rot. Bonds3

About 3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine

3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine (PubChem CID 2310723) has the molecular formula C19H17N4S+ and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine.

Molecular Properties

Compound Name3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine
PubChem CID2310723
Molecular FormulaC19H17N4S+
Molecular Weight333.44 g/mol
Exact Mass333.12
IUPAC Name3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine
SMILESCc1cc(C[n+]2nc(-c3ccccc3)sc2N)c2ncccc2c1
InChIInChI=1S/C19H16N4S/c1-13-10-15-8-5-9-21-17(15)16(11-13)12-23-19(20)24-18(22-23)14-6-3-2-4-7-14/h2-11,20H,12H2,1H3/p+1
InChIKeyCKQGLMDRQFCHAV-UHFFFAOYSA-O
XLogP3.58
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine?
The IUPAC name of 3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine (CID 2310723) is 3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine.
What is the SMILES notation for 3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine?
The canonical SMILES for 3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine is Cc1cc(C[n+]2nc(-c3ccccc3)sc2N)c2ncccc2c1.
What is the InChIKey of 3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine?
The InChIKey is CKQGLMDRQFCHAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N4S/c1-13-10-15-8-5-9-21-17(15)16(11-13)12-23-19(20)24-18(22-23)14-6-3-2-4-7-14/h2-11,20H,12H2,1H3/p+1.
What are the key properties of 3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine?
3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine has a molecular weight of 333.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylquinolin-8-yl)methyl]-5-phenyl-1,3,4-thiadiazol-3-ium-2-amine is sourced from PubChem (CID 2310723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).