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

C15H17BrFN3S — CID 111863294

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(Br)s1)NCc1cccc(F)c1
InChIInChI=1S/C15H17BrFN3S/c1-18-15(19-8-7-13-5-6-14(16)21-13)20-10-11-3-2-4-12(17)9-11/h2-6,9H,7-8,10H2,1H3,(H2,18,19,20)
InChIKeyGYSIZSIQTOOPTI-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.56
Rot. Bonds5

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

1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111863294) has the molecular formula C15H17BrFN3S and a molecular weight of 370.29 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111863294
Molecular FormulaC15H17BrFN3S
Molecular Weight370.29 g/mol
Exact Mass369.03
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(Br)s1)NCc1cccc(F)c1
InChIInChI=1S/C15H17BrFN3S/c1-18-15(19-8-7-13-5-6-14(16)21-13)20-10-11-3-2-4-12(17)9-11/h2-6,9H,7-8,10H2,1H3,(H2,18,19,20)
InChIKeyGYSIZSIQTOOPTI-UHFFFAOYSA-N
XLogP3.56
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.56
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'}

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875839
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394918
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875714
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395128
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[2-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876778

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (CID 111863294) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCc1ccc(Br)s1)NCc1cccc(F)c1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is GYSIZSIQTOOPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3S/c1-18-15(19-8-7-13-5-6-14(16)21-13)20-10-11-3-2-4-12(17)9-11/h2-6,9H,7-8,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 370.29 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111863294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).