1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

C20H30FN3OS — CID 109439467

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2(c3cccc(F)c3)CC2)C1
InChIInChI=1S/C20H30FN3OS/c1-3-26(25)18-9-5-8-17(13-18)24-19(22-2)23-14-20(10-11-20)15-6-4-7-16(21)12-15/h4,6-7,12,17-18H,3,5,8-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyQXOOOALCQBUCHM-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.10
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (PubChem CID 109439467) has the molecular formula C20H30FN3OS and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
PubChem CID109439467
Molecular FormulaC20H30FN3OS
Molecular Weight379.55 g/mol
Exact Mass379.21
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2(c3cccc(F)c3)CC2)C1
InChIInChI=1S/C20H30FN3OS/c1-3-26(25)18-9-5-8-17(13-18)24-19(22-2)23-14-20(10-11-20)15-6-4-7-16(21)12-15/h4,6-7,12,17-18H,3,5,8-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyQXOOOALCQBUCHM-UHFFFAOYSA-N
XLogP3.10
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109437045
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 109438103
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439674
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
N-cyclohexyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111638547
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(1-benzylpiperidin-4-yl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638534

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (CID 109439467) is 1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC2(c3cccc(F)c3)CC2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The InChIKey is QXOOOALCQBUCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3OS/c1-3-26(25)18-9-5-8-17(13-18)24-19(22-2)23-14-20(10-11-20)15-6-4-7-16(21)12-15/h4,6-7,12,17-18H,3,5,8-11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine has a molecular weight of 379.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109439467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).