2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide

C22H20BrN3S — CID 146171512

IUPAC2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide
SMILES[Br-].c1ccc(CNc2scc(-c3ccccc3)[n+]2Nc2ccccc2)cc1
InChIInChI=1S/C22H19N3S.BrH/c1-4-10-18(11-5-1)16-23-22-25(24-20-14-8-3-9-15-20)21(17-26-22)19-12-6-2-7-13-19;/h1-15,17,24H,16H2;1H
InChIKeyNKCZBOVGWBYTJM-UHFFFAOYSA-N
MW438.39 g/mol
LogP2.19
Rot. Bonds6

About 2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide

2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide (PubChem CID 146171512) has the molecular formula C22H20BrN3S and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide.

Molecular Properties

Compound Name2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide
PubChem CID146171512
Molecular FormulaC22H20BrN3S
Molecular Weight438.39 g/mol
Exact Mass437.06
IUPAC Name2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide
SMILES[Br-].c1ccc(CNc2scc(-c3ccccc3)[n+]2Nc2ccccc2)cc1
InChIInChI=1S/C22H19N3S.BrH/c1-4-10-18(11-5-1)16-23-22-25(24-20-14-8-3-9-15-20)21(17-26-22)19-12-6-2-7-13-19;/h1-15,17,24H,16H2;1H
InChIKeyNKCZBOVGWBYTJM-UHFFFAOYSA-N
XLogP2.19
TPSA27.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N,4-diphenyl-2-N-prop-2-enyl-1,3-thiazol-3-ium-2,3-diamine
CID 146171452
CID 163931246
CID 163931246
3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
CID 3415898
N-[(4-phenylphenyl)methyl]aniline
CID 10658964
3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125449
2-N-benzylthiophene-2,4-diamine
CID 96590698
[3-[(4-phenyl-1,3-thiazol-2-yl)methylamino]phenyl]methanol
CID 62900357
N-tert-butyl-3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-amine bromide
CID 2833344
4-(aminomethyl)-N-benzyl-1,3-thiazol-2-amine
CID 84684942
1-N-benzyl-2-N-[2-(benzylamino)phenyl]benzene-1,2-diamine
CID 59193671
N-benzyl-N'-phenylmethanediamine
CID 151589453
N-benzyl-1,2-thiazol-4-amine
CID 95913796

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide?
The IUPAC name of 2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide (CID 146171512) is 2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide.
What is the SMILES notation for 2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide?
The canonical SMILES for 2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide is [Br-].c1ccc(CNc2scc(-c3ccccc3)[n+]2Nc2ccccc2)cc1.
What is the InChIKey of 2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide?
The InChIKey is NKCZBOVGWBYTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S.BrH/c1-4-10-18(11-5-1)16-23-22-25(24-20-14-8-3-9-15-20)21(17-26-22)19-12-6-2-7-13-19;/h1-15,17,24H,16H2;1H.
What are the key properties of 2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide?
2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide has a molecular weight of 438.39 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide is sourced from PubChem (CID 146171512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).