2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine

C16H22BrN5S — CID 111977858

IUPAC2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCc1csc(N(C)C)n1
InChIInChI=1S/C16H22BrN5S/c1-4-18-15(19-9-12-5-7-13(17)8-6-12)20-10-14-11-23-16(21-14)22(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20)
InChIKeyXIUHAZSVARLTPY-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.23
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine

2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine (PubChem CID 111977858) has the molecular formula C16H22BrN5S and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
PubChem CID111977858
Molecular FormulaC16H22BrN5S
Molecular Weight396.36 g/mol
Exact Mass395.08
IUPAC Name2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCc1csc(N(C)C)n1
InChIInChI=1S/C16H22BrN5S/c1-4-18-15(19-9-12-5-7-13(17)8-6-12)20-10-14-11-23-16(21-14)22(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20)
InChIKeyXIUHAZSVARLTPY-UHFFFAOYSA-N
XLogP3.23
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111965305
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
CID 111964417
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 86778954
4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875741
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111964325
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111964520
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111964268
4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873046
4-[[[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874484
1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine
CID 111832733
1-butyl-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964242

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine (CID 111977858) is 2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(Br)cc1)NCc1csc(N(C)C)n1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine?
The InChIKey is XIUHAZSVARLTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5S/c1-4-18-15(19-9-12-5-7-13(17)8-6-12)20-10-14-11-23-16(21-14)22(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine?
2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine has a molecular weight of 396.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111977858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).