N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide

C18H16Br2N2S — CID 45125415

IUPACN-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
SMILESC=CC[n+]1c(-c2ccccc2)csc1Nc1cccc(Br)c1.[Br-]
InChIInChI=1S/C18H15BrN2S.BrH/c1-2-11-21-17(14-7-4-3-5-8-14)13-22-18(21)20-16-10-6-9-15(19)12-16;/h2-10,12-13H,1,11H2;1H
InChIKeyJABVCPJCMKEOTB-UHFFFAOYSA-N
MW452.22 g/mol
LogP2.40
Rot. Bonds5

About N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide

N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 45125415) has the molecular formula C18H16Br2N2S and a molecular weight of 452.22 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
PubChem CID45125415
Molecular FormulaC18H16Br2N2S
Molecular Weight452.22 g/mol
Exact Mass449.94
IUPAC NameN-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
SMILESC=CC[n+]1c(-c2ccccc2)csc1Nc1cccc(Br)c1.[Br-]
InChIInChI=1S/C18H15BrN2S.BrH/c1-2-11-21-17(14-7-4-3-5-8-14)13-22-18(21)20-16-10-6-9-15(19)12-16;/h2-10,12-13H,1,11H2;1H
InChIKeyJABVCPJCMKEOTB-UHFFFAOYSA-N
XLogP2.40
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-N-(4-phenyldiazenylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125447
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
3-bromo-N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]benzohydrazide
CID 4554762
3-bromo-N-phenylaniline
CID 14958606
3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125483
4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride
CID 45125417
3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine
CID 3415899
1-bromo-3-phenylbenzene
CID 16449
N-(3-bromophenyl)-3-phenylthiophene-2-carboxamide
CID 26719142
2-N-benzyl-3-N,4-diphenyl-1,3-thiazol-3-ium-2,3-diamine bromide
CID 146171512
N-(3-bromophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 21010054
1-bromo-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 126764180

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide (CID 45125415) is N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide is C=CC[n+]1c(-c2ccccc2)csc1Nc1cccc(Br)c1.[Br-].
What is the InChIKey of N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is JABVCPJCMKEOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2S.BrH/c1-2-11-21-17(14-7-4-3-5-8-14)13-22-18(21)20-16-10-6-9-15(19)12-16;/h2-10,12-13H,1,11H2;1H.
What are the key properties of N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide?
N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 452.22 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 45125415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).