1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide

C20H30IN5OS — CID 109437700

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccn(-c3ccccc3)n2)C1.I
InChIInChI=1S/C20H29N5OS.HI/c1-3-27(26)19-11-7-8-16(14-19)23-20(21-2)22-15-17-12-13-25(24-17)18-9-5-4-6-10-18;/h4-6,9-10,12-13,16,19H,3,7-8,11,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyXUPSJOFSWNJLEU-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.24
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109437700) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID109437700
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccn(-c3ccccc3)n2)C1.I
InChIInChI=1S/C20H29N5OS.HI/c1-3-27(26)19-11-7-8-16(14-19)23-20(21-2)22-15-17-12-13-25(24-17)18-9-5-4-6-10-18;/h4-6,9-10,12-13,16,19H,3,7-8,11,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyXUPSJOFSWNJLEU-UHFFFAOYSA-N
XLogP3.24
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide 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)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 109436883
1-cyclopentyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110990848
1-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109440098
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 109436771
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 109438409
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 109438907
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109440100
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018098
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 109437700) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2ccn(-c3ccccc3)n2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is XUPSJOFSWNJLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-3-27(26)19-11-7-8-16(14-19)23-20(21-2)22-15-17-12-13-25(24-17)18-9-5-4-6-10-18;/h4-6,9-10,12-13,16,19H,3,7-8,11,14-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 3.24, 6 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-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109437700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).