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

C17H23FIN3S — CID 111395128

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCCc2cccc(F)c2)s1.I
InChIInChI=1S/C17H22FN3S.HI/c1-3-15-7-8-16(22-15)12-21-17(19-2)20-10-9-13-5-4-6-14(18)11-13;/h4-8,11H,3,9-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyNIQAIIFAGRJXKS-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.98
Rot. Bonds6

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

1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111395128) has the molecular formula C17H23FIN3S and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111395128
Molecular FormulaC17H23FIN3S
Molecular Weight447.36 g/mol
Exact Mass447.06
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCCc2cccc(F)c2)s1.I
InChIInChI=1S/C17H22FN3S.HI/c1-3-15-7-8-16(22-15)12-21-17(19-2)20-10-9-13-5-4-6-14(18)11-13;/h4-8,11H,3,9-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyNIQAIIFAGRJXKS-UHFFFAOYSA-N
XLogP3.98
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.98
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-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394918
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134782
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-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111863294
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-[(5-bromothiophen-2-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875839
1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231050
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786978
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111965217

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111395128) is 1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is CCc1ccc(CN/C(=N\C)NCCc2cccc(F)c2)s1.I.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NIQAIIFAGRJXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3S.HI/c1-3-15-7-8-16(22-15)12-21-17(19-2)20-10-9-13-5-4-6-14(18)11-13;/h4-8,11H,3,9-10,12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111395128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).