2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C16H22BrIN4S — CID 111977643

IUPAC2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C16H21BrN4S.HI/c1-4-18-16(19-9-13-5-7-14(17)8-6-13)20-10-15-21-11(2)12(3)22-15;/h5-8H,4,9-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyNEDPEVPSRRSMDD-UHFFFAOYSA-N
MW509.26 g/mol
LogP4.40
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111977643) has the molecular formula C16H22BrIN4S and a molecular weight of 509.26 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111977643
Molecular FormulaC16H22BrIN4S
Molecular Weight509.26 g/mol
Exact Mass507.98
IUPAC Name2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C16H21BrN4S.HI/c1-4-18-16(19-9-13-5-7-14(17)8-6-13)20-10-15-21-11(2)12(3)22-15;/h5-8H,4,9-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyNEDPEVPSRRSMDD-UHFFFAOYSA-N
XLogP4.40
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.26
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111776837
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111987838
2-[(5-chlorothiophen-2-yl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine
CID 119163143
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111774455
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111770476
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111775845
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111478606
2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
CID 111977858
2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111749831
2-[[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111775778
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111771069

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111977643) is 2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1)NCc1nc(C)c(C)s1.I.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is NEDPEVPSRRSMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4S.HI/c1-4-18-16(19-9-13-5-7-14(17)8-6-13)20-10-15-21-11(2)12(3)22-15;/h5-8H,4,9-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 509.26 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111977643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).