1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide

C17H24BrIN4S — CID 111515796

IUPAC1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NC(C)c2ccccc2Br)s1.I
InChIInChI=1S/C17H23BrN4S.HI/c1-4-13-11-21-16(23-13)9-10-20-17(19-3)22-12(2)14-7-5-6-8-15(14)18;/h5-8,11-12H,4,9-10H2,1-3H3,(H2,19,20,22);1H
InChIKeyBSWOTGYLSBZYOC-UHFFFAOYSA-N
MW523.28 g/mol
LogP4.55
Rot. Bonds6

About 1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111515796) has the molecular formula C17H24BrIN4S and a molecular weight of 523.28 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111515796
Molecular FormulaC17H24BrIN4S
Molecular Weight523.28 g/mol
Exact Mass521.99
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NC(C)c2ccccc2Br)s1.I
InChIInChI=1S/C17H23BrN4S.HI/c1-4-13-11-21-16(23-13)9-10-20-17(19-3)22-12(2)14-7-5-6-8-15(14)18;/h5-8,11-12H,4,9-10H2,1-3H3,(H2,19,20,22);1H
InChIKeyBSWOTGYLSBZYOC-UHFFFAOYSA-N
XLogP4.55
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.28
LogP ≤ 54.55
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-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111515797
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515814
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111510323
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515786
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111515962
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111512277
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111518632
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515758
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532980
N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111531982
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-naphthalen-1-ylethyl)guanidine
CID 111532979

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111515796) is 1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NC(C)c2ccccc2Br)s1.I.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is BSWOTGYLSBZYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4S.HI/c1-4-13-11-21-16(23-13)9-10-20-17(19-3)22-12(2)14-7-5-6-8-15(14)18;/h5-8,11-12H,4,9-10H2,1-3H3,(H2,19,20,22);1H.
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 523.28 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111515796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).