3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide

C17H17BrN2S — CID 45125354

IUPAC3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cc1cs/c(=N\c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C17H16N2S.BrH/c1-14-13-20-17(18-16-10-6-3-7-11-16)19(14)12-15-8-4-2-5-9-15;/h2-11,13H,12H2,1H3;1H/b18-17-;
InChIKeyWGPXYUHJQLBFFU-YBFBCAGJSA-N
MW361.31 g/mol
LogP4.72
Rot. Bonds3

About 3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide

3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 45125354) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID45125354
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC Name3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.Cc1cs/c(=N\c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C17H16N2S.BrH/c1-14-13-20-17(18-16-10-6-3-7-11-16)19(14)12-15-8-4-2-5-9-15;/h2-11,13H,12H2,1H3;1H/b18-17-;
InChIKeyWGPXYUHJQLBFFU-YBFBCAGJSA-N
XLogP4.72
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

(3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide
CID 14442040
3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide
CID 56726121
4-methyl-3-(3-methylbutyl)-N-phenyl-1,3-thiazol-2-imine
CID 56972563
3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 90484760
3-benzyl-4-methyl-1,3-thiazole-2-thione
CID 12658730
N-(4-methylphenyl)-3-[(4-methylphenyl)methyl]-4-phenyl-1,3-thiazol-2-imine
CID 18813249
3-benzyl-N-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 163332770
N,N-diethyl-3-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)propan-1-amine
CID 23996772
N-(4-chlorophenyl)-3-(furan-2-ylmethyl)-4-methyl-1,3-thiazol-2-imine
CID 23913461
4-(3-benzyl-2-phenylimino-1,3-thiazol-4-yl)benzene-1,2-diol
CID 23833554
methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate
CID 102501750
3-benzyl-4-methyl-1,3-thiazol-2-imine
CID 1100270

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide (CID 45125354) is 3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide is Br.Cc1cs/c(=N\c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is WGPXYUHJQLBFFU-YBFBCAGJSA-N. The full InChI is InChI=1S/C17H16N2S.BrH/c1-14-13-20-17(18-16-10-6-3-7-11-16)19(14)12-15-8-4-2-5-9-15;/h2-11,13H,12H2,1H3;1H/b18-17-;.
What are the key properties of 3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 361.31 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 45125354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).