1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine

C21H31N5OS — CID 109438907

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C21H31N5OS/c1-3-28(27)20-11-7-8-18(14-20)25-21(22-2)23-13-12-17-15-24-26(16-17)19-9-5-4-6-10-19/h4-6,9-10,15-16,18,20H,3,7-8,11-14H2,1-2H3,(H2,22,23,25)
InChIKeyGQSSOOVMIBTYPJ-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.66
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (PubChem CID 109438907) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
PubChem CID109438907
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C21H31N5OS/c1-3-28(27)20-11-7-8-18(14-20)25-21(22-2)23-13-12-17-15-24-26(16-17)19-9-5-4-6-10-19/h4-6,9-10,15-16,18,20H,3,7-8,11-14H2,1-2H3,(H2,22,23,25)
InChIKeyGQSSOOVMIBTYPJ-UHFFFAOYSA-N
XLogP2.66
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700
2-methyl-1-(2-methylcyclopropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111963485
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911067
1-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
methyl 4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109438903
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (CID 109438907) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCc2cnn(-c3ccccc3)c2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is GQSSOOVMIBTYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-3-28(27)20-11-7-8-18(14-20)25-21(22-2)23-13-12-17-15-24-26(16-17)19-9-5-4-6-10-19/h4-6,9-10,15-16,18,20H,3,7-8,11-14H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 401.58 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 109438907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).