1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide

C14H23FIN3S — CID 111811893

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCSc1ccc(F)cc1.I
InChIInChI=1S/C14H22FN3S.HI/c1-11(2)7-8-17-14(16)18-9-10-19-13-5-3-12(15)4-6-13;/h3-6,11H,7-10H2,1-2H3,(H3,16,17,18);1H
InChIKeySYXUATBQBVGBAY-UHFFFAOYSA-N
MW411.33 g/mol
LogP3.49
Rot. Bonds7

About 1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide

1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111811893) has the molecular formula C14H23FIN3S and a molecular weight of 411.33 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111811893
Molecular FormulaC14H23FIN3S
Molecular Weight411.33 g/mol
Exact Mass411.06
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCSc1ccc(F)cc1.I
InChIInChI=1S/C14H22FN3S.HI/c1-11(2)7-8-17-14(16)18-9-10-19-13-5-3-12(15)4-6-13;/h3-6,11H,7-10H2,1-2H3,(H3,16,17,18);1H
InChIKeySYXUATBQBVGBAY-UHFFFAOYSA-N
XLogP3.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.49
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

2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111567497
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(3-methylbutyl)guanidine
CID 111752434
1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 110911978
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111827272
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111056482
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111027900
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026821
1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111098704
1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111811890
2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111091549

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide (CID 111811893) is 1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide is CC(C)CC/N=C(\N)NCCSc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is SYXUATBQBVGBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3S.HI/c1-11(2)7-8-17-14(16)18-9-10-19-13-5-3-12(15)4-6-13;/h3-6,11H,7-10H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 411.33 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111811893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).