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

C19H30FIN4S — CID 111877912

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(F)c1)NCC1(N2CCSCC2)CCCC1.I
InChIInChI=1S/C19H29FN4S.HI/c1-21-18(22-14-16-5-4-6-17(20)13-16)23-15-19(7-2-3-8-19)24-9-11-25-12-10-24;/h4-6,13H,2-3,7-12,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyRLMGZWWEIKLHBQ-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.47
Rot. Bonds5

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111877912) has the molecular formula C19H30FIN4S and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111877912
Molecular FormulaC19H30FIN4S
Molecular Weight492.45 g/mol
Exact Mass492.12
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(F)c1)NCC1(N2CCSCC2)CCCC1.I
InChIInChI=1S/C19H29FN4S.HI/c1-21-18(22-14-16-5-4-6-17(20)13-16)23-15-19(7-2-3-8-19)24-9-11-25-12-10-24;/h4-6,13H,2-3,7-12,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyRLMGZWWEIKLHBQ-UHFFFAOYSA-N
XLogP3.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.47
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-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111202407
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111184041
2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111829711
2-methyl-1-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259585
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111003876
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111639195
2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795370
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111771475
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003169
2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide (CID 111877912) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(F)c1)NCC1(N2CCSCC2)CCCC1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is RLMGZWWEIKLHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4S.HI/c1-21-18(22-14-16-5-4-6-17(20)13-16)23-15-19(7-2-3-8-19)24-9-11-25-12-10-24;/h4-6,13H,2-3,7-12,14-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111877912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).