1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C23H30FIN4S — CID 111639195

IUPAC1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCSCC2)cc1)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C23H29FN4S.HI/c1-25-22(27-17-23(9-10-23)19-3-2-4-20(24)15-19)26-16-18-5-7-21(8-6-18)28-11-13-29-14-12-28;/h2-8,15H,9-14,16-17H2,1H3,(H2,25,26,27);1H
InChIKeyCHCCGVVABHJEDN-UHFFFAOYSA-N
MW540.49 g/mol
LogP4.39
Rot. Bonds6

About 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111639195) has the molecular formula C23H30FIN4S and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111639195
Molecular FormulaC23H30FIN4S
Molecular Weight540.49 g/mol
Exact Mass540.12
IUPAC Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCSCC2)cc1)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C23H29FN4S.HI/c1-25-22(27-17-23(9-10-23)19-3-2-4-20(24)15-19)26-16-18-5-7-21(8-6-18)28-11-13-29-14-12-28;/h2-8,15H,9-14,16-17H2,1H3,(H2,25,26,27);1H
InChIKeyCHCCGVVABHJEDN-UHFFFAOYSA-N
XLogP4.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111638161
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111640392
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111638563
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111902075
4-[[[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874702
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111638605
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111852966
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639408
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111638400
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111638725
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111877912
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111639521

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111639195) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCSCC2)cc1)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CHCCGVVABHJEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4S.HI/c1-25-22(27-17-23(9-10-23)19-3-2-4-20(24)15-19)26-16-18-5-7-21(8-6-18)28-11-13-29-14-12-28;/h2-8,15H,9-14,16-17H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111639195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).