1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C16H21BrN4S — CID 111293197

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H21BrN4S/c1-12-20-15(11-22-12)8-9-19-16(18-2)21(3)10-13-4-6-14(17)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeyINKKWGBUXUZSDY-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.46
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111293197) has the molecular formula C16H21BrN4S and a molecular weight of 381.34 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111293197
Molecular FormulaC16H21BrN4S
Molecular Weight381.34 g/mol
Exact Mass380.07
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H21BrN4S/c1-12-20-15(11-22-12)8-9-19-16(18-2)21(3)10-13-4-6-14(17)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeyINKKWGBUXUZSDY-UHFFFAOYSA-N
XLogP3.46
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111292791
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111292813
1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422112
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421407
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111241661
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109422383
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
CID 119131520
3-[2-(4-cyclopentyloxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424572
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422858
3-[(3-bromophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420849

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111293197) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1csc(C)n1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is INKKWGBUXUZSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4S/c1-12-20-15(11-22-12)8-9-19-16(18-2)21(3)10-13-4-6-14(17)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 381.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111293197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).