1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C19H29FIN5S — CID 111774745

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCc1nccn1CC(C)C.I
InChIInChI=1S/C19H28FN5S.HI/c1-15(2)14-25-11-10-22-18(25)13-24-19(21-3)23-9-4-12-26-17-7-5-16(20)6-8-17;/h5-8,10-11,15H,4,9,12-14H2,1-3H3,(H2,21,23,24);1H
InChIKeyCRILDUJXTSKRGR-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.14
Rot. Bonds9

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111774745) has the molecular formula C19H29FIN5S and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111774745
Molecular FormulaC19H29FIN5S
Molecular Weight505.45 g/mol
Exact Mass505.12
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCc1nccn1CC(C)C.I
InChIInChI=1S/C19H28FN5S.HI/c1-15(2)14-25-11-10-22-18(25)13-24-19(21-3)23-9-4-12-26-17-7-5-16(20)6-8-17;/h5-8,10-11,15H,4,9,12-14H2,1-3H3,(H2,21,23,24);1H
InChIKeyCRILDUJXTSKRGR-UHFFFAOYSA-N
XLogP4.14
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795487
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111775918
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111773754
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772917
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311086
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111776710
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111310950
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772918
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111311388
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111310940
1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111464885
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772827

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 111774745) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCCCSc1ccc(F)cc1)NCc1nccn1CC(C)C.I.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is CRILDUJXTSKRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5S.HI/c1-15(2)14-25-11-10-22-18(25)13-24-19(21-3)23-9-4-12-26-17-7-5-16(20)6-8-17;/h5-8,10-11,15H,4,9,12-14H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111774745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).