1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C15H23FIN3S — CID 111796334

IUPAC1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC1(c2ccccc2F)CC1.I
InChIInChI=1S/C15H22FN3S.HI/c1-17-14(18-9-10-20-2)19-11-15(7-8-15)12-5-3-4-6-13(12)16;/h3-6H,7-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyFXLMTIDLFMJNKJ-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.00
Rot. Bonds6

About 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111796334) has the molecular formula C15H23FIN3S and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111796334
Molecular FormulaC15H23FIN3S
Molecular Weight423.34 g/mol
Exact Mass423.06
IUPAC Name1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC1(c2ccccc2F)CC1.I
InChIInChI=1S/C15H22FN3S.HI/c1-17-14(18-9-10-20-2)19-11-15(7-8-15)12-5-3-4-6-13(12)16;/h3-6H,7-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyFXLMTIDLFMJNKJ-UHFFFAOYSA-N
XLogP3.00
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987512
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2,3-dimethylguanidine
CID 86777752
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111796208
2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111346107
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629484
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793112
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627811
1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343872
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111791771
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111796334) is 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSC)NCC1(c2ccccc2F)CC1.I.
What is the InChIKey of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is FXLMTIDLFMJNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S.HI/c1-17-14(18-9-10-20-2)19-11-15(7-8-15)12-5-3-4-6-13(12)16;/h3-6H,7-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111796334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).