N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide

C19H21BrN2S — CID 2833372

IUPACN-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESCC(C)(C)Nc1scc(-c2ccccc2)[n+]1-c1ccccc1.[Br-]
InChIInChI=1S/C19H20N2S.BrH/c1-19(2,3)20-18-21(16-12-8-5-9-13-16)17(14-22-18)15-10-6-4-7-11-15;/h4-14H,1-3H3;1H
InChIKeyMBABPJTYCXVELE-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.91
Rot. Bonds3

About N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide

N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 2833372) has the molecular formula C19H21BrN2S and a molecular weight of 389.36 g/mol. Its IUPAC name is N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound NameN-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide
PubChem CID2833372
Molecular FormulaC19H21BrN2S
Molecular Weight389.36 g/mol
Exact Mass388.06
IUPAC NameN-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESCC(C)(C)Nc1scc(-c2ccccc2)[n+]1-c1ccccc1.[Br-]
InChIInChI=1S/C19H20N2S.BrH/c1-19(2,3)20-18-21(16-12-8-5-9-13-16)17(14-22-18)15-10-6-4-7-11-15;/h4-14H,1-3H3;1H
InChIKeyMBABPJTYCXVELE-UHFFFAOYSA-N
XLogP1.91
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide (CID 2833372) is N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide is CC(C)(C)Nc1scc(-c2ccccc2)[n+]1-c1ccccc1.[Br-].
What is the InChIKey of N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is MBABPJTYCXVELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S.BrH/c1-19(2,3)20-18-21(16-12-8-5-9-13-16)17(14-22-18)15-10-6-4-7-11-15;/h4-14H,1-3H3;1H.
What are the key properties of N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide?
N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 389.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,4-diphenyl-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 2833372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).