N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide

C20H23BrN2S — CID 2833344

IUPACN-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESCc1ccc(-[n+]2c(-c3ccccc3)csc2NC(C)(C)C)cc1.[Br-]
InChIInChI=1S/C20H22N2S.BrH/c1-15-10-12-17(13-11-15)22-18(16-8-6-5-7-9-16)14-23-19(22)21-20(2,3)4;/h5-14H,1-4H3;1H
InChIKeyNKSYFIREWCTJTM-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.21
Rot. Bonds3

About N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide

N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 2833344) has the molecular formula C20H23BrN2S and a molecular weight of 403.39 g/mol. Its IUPAC name is N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound NameN-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide
PubChem CID2833344
Molecular FormulaC20H23BrN2S
Molecular Weight403.39 g/mol
Exact Mass402.08
IUPAC NameN-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESCc1ccc(-[n+]2c(-c3ccccc3)csc2NC(C)(C)C)cc1.[Br-]
InChIInChI=1S/C20H22N2S.BrH/c1-15-10-12-17(13-11-15)22-18(16-8-6-5-7-9-16)14-23-19(22)21-20(2,3)4;/h5-14H,1-4H3;1H
InChIKeyNKSYFIREWCTJTM-UHFFFAOYSA-N
XLogP2.21
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.21
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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Related Compounds

3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125449
4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125440
3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125483
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide
CID 146171512
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125447
3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium
CID 54222066
4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
(3-phenyl-4-thiophen-2-yl-1,3-thiazol-3-ium-2-yl)hydrazine;hydrobromide
CID 126957052

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide (CID 2833344) is N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide is Cc1ccc(-[n+]2c(-c3ccccc3)csc2NC(C)(C)C)cc1.[Br-].
What is the InChIKey of N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is NKSYFIREWCTJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S.BrH/c1-15-10-12-17(13-11-15)22-18(16-8-6-5-7-9-16)14-23-19(22)21-20(2,3)4;/h5-14H,1-4H3;1H.
What are the key properties of N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 403.39 g/mol, XLogP of 2.21, 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-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 2833344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).