1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C15H18BrFIN3S — CID 111394918

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCc1ccc(Br)s1.I
InChIInChI=1S/C15H17BrFN3S.HI/c1-18-15(20-10-13-5-6-14(16)21-13)19-8-7-11-3-2-4-12(17)9-11;/h2-6,9H,7-8,10H2,1H3,(H2,18,19,20);1H
InChIKeyHTWQRQLTASAVEM-UHFFFAOYSA-N
MW498.20 g/mol
LogP4.18
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111394918) has the molecular formula C15H18BrFIN3S and a molecular weight of 498.20 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111394918
Molecular FormulaC15H18BrFIN3S
Molecular Weight498.20 g/mol
Exact Mass496.94
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cccc(F)c1)NCc1ccc(Br)s1.I
InChIInChI=1S/C15H17BrFN3S.HI/c1-18-15(20-10-13-5-6-14(16)21-13)19-8-7-11-3-2-4-12(17)9-11;/h2-6,9H,7-8,10H2,1H3,(H2,18,19,20);1H
InChIKeyHTWQRQLTASAVEM-UHFFFAOYSA-N
XLogP4.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.20
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395128
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111863294
1-[(5-bromothiophen-2-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875839
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260298
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111965217
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519028
1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111174152
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111395008

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111394918) is 1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cccc(F)c1)NCc1ccc(Br)s1.I.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is HTWQRQLTASAVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3S.HI/c1-18-15(20-10-13-5-6-14(16)21-13)19-8-7-11-3-2-4-12(17)9-11;/h2-6,9H,7-8,10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 498.20 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111394918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).