N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine

C17H18N3S+ — CID 18830752

IUPACN,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCc1ccc(-c2nc(N(C)C)s[n+]2-c2ccccc2)cc1
InChIInChI=1S/C17H18N3S/c1-13-9-11-14(12-10-13)16-18-17(19(2)3)21-20(16)15-7-5-4-6-8-15/h4-12H,1-3H3/q+1
InChIKeyJYFHBCHNSXUTMO-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.46
Rot. Bonds3

About N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine

N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 18830752) has the molecular formula C17H18N3S+ and a molecular weight of 296.42 g/mol. Its IUPAC name is N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID18830752
Molecular FormulaC17H18N3S+
Molecular Weight296.42 g/mol
Exact Mass296.12
IUPAC NameN,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCc1ccc(-c2nc(N(C)C)s[n+]2-c2ccccc2)cc1
InChIInChI=1S/C17H18N3S/c1-13-9-11-14(12-10-13)16-18-17(19(2)3)21-20(16)15-7-5-4-6-8-15/h4-12H,1-3H3/q+1
InChIKeyJYFHBCHNSXUTMO-UHFFFAOYSA-N
XLogP3.46
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
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 N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 18830752) is N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine is Cc1ccc(-c2nc(N(C)C)s[n+]2-c2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is JYFHBCHNSXUTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3S/c1-13-9-11-14(12-10-13)16-18-17(19(2)3)21-20(16)15-7-5-4-6-8-15/h4-12H,1-3H3/q+1.
What are the key properties of N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 296.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 18830752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).