2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine

C19H16N3S+ — CID 509169

IUPAC2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESNc1nc(-c2ccccc2)[n+](Cc2ccc3ccccc3c2)s1
InChIInChI=1S/C19H15N3S/c20-19-21-18(16-7-2-1-3-8-16)22(23-19)13-14-10-11-15-6-4-5-9-17(15)12-14/h1-12,20H,13H2/p+1
InChIKeyMRVWTZYCRXRVQY-UHFFFAOYSA-O
MW318.43 g/mol
LogP3.88
Rot. Bonds3

About 2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine

2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 509169) has the molecular formula C19H16N3S+ and a molecular weight of 318.43 g/mol. Its IUPAC name is 2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID509169
Molecular FormulaC19H16N3S+
Molecular Weight318.43 g/mol
Exact Mass318.11
IUPAC Name2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESNc1nc(-c2ccccc2)[n+](Cc2ccc3ccccc3c2)s1
InChIInChI=1S/C19H15N3S/c20-19-21-18(16-7-2-1-3-8-16)22(23-19)13-14-10-11-15-6-4-5-9-17(15)12-14/h1-12,20H,13H2/p+1
InChIKeyMRVWTZYCRXRVQY-UHFFFAOYSA-O
XLogP3.88
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 509169) is 2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is Nc1nc(-c2ccccc2)[n+](Cc2ccc3ccccc3c2)s1.
What is the InChIKey of 2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is MRVWTZYCRXRVQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N3S/c20-19-21-18(16-7-2-1-3-8-16)22(23-19)13-14-10-11-15-6-4-5-9-17(15)12-14/h1-12,20H,13H2/p+1.
What are the key properties of 2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 318.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylmethyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 509169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).