1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide

C15H19FIN3OS — CID 119142253

IUPAC1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccoc1)NCc1cc(F)ccc1SC.I
InChIInChI=1S/C15H18FN3OS.HI/c1-17-15(18-8-11-5-6-20-10-11)19-9-12-7-13(16)3-4-14(12)21-2;/h3-7,10H,8-9H2,1-2H3,(H2,17,18,19);1H
InChIKeySXRDPAMUSCAIAL-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.62
Rot. Bonds5

About 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide

1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 119142253) has the molecular formula C15H19FIN3OS and a molecular weight of 435.31 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID119142253
Molecular FormulaC15H19FIN3OS
Molecular Weight435.31 g/mol
Exact Mass435.03
IUPAC Name1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccoc1)NCc1cc(F)ccc1SC.I
InChIInChI=1S/C15H18FN3OS.HI/c1-17-15(18-8-11-5-6-20-10-11)19-9-12-7-13(16)3-4-14(12)21-2;/h3-7,10H,8-9H2,1-2H3,(H2,17,18,19);1H
InChIKeySXRDPAMUSCAIAL-UHFFFAOYSA-N
XLogP3.62
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111902180
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119155967
1-(2-chloroprop-2-enyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119141140
1-(2-bromoprop-2-enyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151152
1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151262
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158201
1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine
CID 119157022
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787734
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111901875
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[(2,5-difluorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111902346

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide (CID 119142253) is 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccoc1)NCc1cc(F)ccc1SC.I.
What is the InChIKey of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is SXRDPAMUSCAIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS.HI/c1-17-15(18-8-11-5-6-20-10-11)19-9-12-7-13(16)3-4-14(12)21-2;/h3-7,10H,8-9H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide?
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119142253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).