1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C14H16F2IN3S — CID 111783470

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C14H15F2N3S.HI/c1-17-14(19-9-12-3-2-6-20-12)18-8-10-7-11(15)4-5-13(10)16;/h2-7H,8-9H2,1H3,(H2,17,18,19);1H
InChIKeyQYEDTBRYNDDNGL-UHFFFAOYSA-N
MW423.27 g/mol
LogP3.51
Rot. Bonds4

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111783470) has the molecular formula C14H16F2IN3S and a molecular weight of 423.27 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111783470
Molecular FormulaC14H16F2IN3S
Molecular Weight423.27 g/mol
Exact Mass423.01
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C14H15F2N3S.HI/c1-17-14(19-9-12-3-2-6-20-12)18-8-10-7-11(15)4-5-13(10)16;/h2-7H,8-9H2,1H3,(H2,17,18,19);1H
InChIKeyQYEDTBRYNDDNGL-UHFFFAOYSA-N
XLogP3.51
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 53.51
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-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258585
1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 111903413
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111197476
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258511
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260298
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111215477
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258740
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111903148
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111266089

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111783470) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1cccs1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is QYEDTBRYNDDNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3S.HI/c1-17-14(19-9-12-3-2-6-20-12)18-8-10-7-11(15)4-5-13(10)16;/h2-7H,8-9H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 423.27 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111783470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).