1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine

C17H24F3N3OS — CID 111529501

IUPAC1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCc1ccc(OC)cc1C(F)(F)F)NC1CCC(SC)C1
InChIInChI=1S/C17H24F3N3OS/c1-21-16(23-12-5-7-14(8-12)25-3)22-10-11-4-6-13(24-2)9-15(11)17(18,19)20/h4,6,9,12,14H,5,7-8,10H2,1-3H3,(H2,21,22,23)
InChIKeyGJQFSCHQVZHRLR-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.66
Rot. Bonds5

About 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine

1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111529501) has the molecular formula C17H24F3N3OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111529501
Molecular FormulaC17H24F3N3OS
Molecular Weight375.46 g/mol
Exact Mass375.16
IUPAC Name1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCc1ccc(OC)cc1C(F)(F)F)NC1CCC(SC)C1
InChIInChI=1S/C17H24F3N3OS/c1-21-16(23-12-5-7-14(8-12)25-3)22-10-11-4-6-13(24-2)9-15(11)17(18,19)20/h4,6,9,12,14H,5,7-8,10H2,1-3H3,(H2,21,22,23)
InChIKeyGJQFSCHQVZHRLR-UHFFFAOYSA-N
XLogP3.66
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.66
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'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440692
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529908
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981829
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629074
4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111528139
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530029
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136912
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111527920
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529656
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111499219
1-cyclopentyl-3-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111963781

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111529501) is 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine is C/N=C(\NCc1ccc(OC)cc1C(F)(F)F)NC1CCC(SC)C1.
What is the InChIKey of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is GJQFSCHQVZHRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3OS/c1-21-16(23-12-5-7-14(8-12)25-3)22-10-11-4-6-13(24-2)9-15(11)17(18,19)20/h4,6,9,12,14H,5,7-8,10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 375.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111529501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).