1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C15H19FIN3S — CID 111307187

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C15H18FN3S.HI/c1-17-15(18-9-13-7-8-20-11-13)19(2)10-12-3-5-14(16)6-4-12;/h3-8,11H,9-10H2,1-2H3,(H,17,18);1H
InChIKeyLORLSLNTGOKUFP-UHFFFAOYSA-N
MW419.31 g/mol
LogP3.71
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111307187) has the molecular formula C15H19FIN3S and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111307187
Molecular FormulaC15H19FIN3S
Molecular Weight419.31 g/mol
Exact Mass419.03
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C15H18FN3S.HI/c1-17-15(18-9-13-7-8-20-11-13)19(2)10-12-3-5-14(16)6-4-12;/h3-8,11H,9-10H2,1-2H3,(H,17,18);1H
InChIKeyLORLSLNTGOKUFP-UHFFFAOYSA-N
XLogP3.71
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
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-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111275088
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
CID 111306530
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307553
1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111306738
1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 119132073
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111306587
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111307469
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111307187) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccsc1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is LORLSLNTGOKUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S.HI/c1-17-15(18-9-13-7-8-20-11-13)19(2)10-12-3-5-14(16)6-4-12;/h3-8,11H,9-10H2,1-2H3,(H,17,18);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111307187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).