N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide

C19H22Br2N2OS — CID 127035296

IUPACN-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIInChI=1S/C19H21BrN2OS.BrH/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H
InChIKeyNQWUMWBROLIACL-UHFFFAOYSA-N
MW486.27 g/mol
LogP5.14
Rot. Bonds6

About N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide

N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (PubChem CID 127035296) has the molecular formula C19H22Br2N2OS and a molecular weight of 486.27 g/mol. Its IUPAC name is N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
PubChem CID127035296
Molecular FormulaC19H22Br2N2OS
Molecular Weight486.27 g/mol
Exact Mass483.98
IUPAC NameN-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
SMILESBr.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIInChI=1S/C19H21BrN2OS.BrH/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H
InChIKeyNQWUMWBROLIACL-UHFFFAOYSA-N
XLogP5.14
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.27
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methoxyphenyl)-2-methyl-5,6-dihydroimidazo[2,1-b]thiazole hydrobromide
CID 16237819
3-(4-Methoxy-phenyl)-5,6-dihydro-imidazo(2,1-B)thiazole, hydrobromide
CID 15563881
(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969696
3-ethyl-4-(3-fluoro-4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 693862
N-(3-(3-(Dimethylamino)propyl)-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene)aniline
CID 396118
N-benzyl-5-(iodomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 45927218
(9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969247
(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-6-methyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969697
(2Z)-4-(4-methoxyphenyl)-3-methyl-N-phenyl-2,3-dihydro-1,3-thiazol-2-imine
CID 716483
N-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127037375
5-(4-methoxyphenyl)-7-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162655919
5-(4-methoxyphenyl)-7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162656346

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide (CID 127035296) is N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is Br.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1.
What is the InChIKey of N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is NQWUMWBROLIACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2OS.BrH/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H.
What are the key properties of N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide?
N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 486.27 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 127035296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).