1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide

C18H33IN4OS2 — CID 109439418

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cnc(CC(C)C)s2)C1.I
InChIInChI=1S/C18H32N4OS2.HI/c1-5-25(23)16-8-6-7-14(10-16)22-18(19-4)21-12-15-11-20-17(24-15)9-13(2)3;/h11,13-14,16H,5-10,12H2,1-4H3,(H2,19,21,22);1H
InChIKeyCYBNTNCAHRLLKX-UHFFFAOYSA-N
MW512.53 g/mol
LogP3.70
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide (PubChem CID 109439418) has the molecular formula C18H33IN4OS2 and a molecular weight of 512.53 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide
PubChem CID109439418
Molecular FormulaC18H33IN4OS2
Molecular Weight512.53 g/mol
Exact Mass512.11
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cnc(CC(C)C)s2)C1.I
InChIInChI=1S/C18H32N4OS2.HI/c1-5-25(23)16-8-6-7-14(10-16)22-18(19-4)21-12-15-11-20-17(24-15)9-13(2)3;/h11,13-14,16H,5-10,12H2,1-4H3,(H2,19,21,22);1H
InChIKeyCYBNTNCAHRLLKX-UHFFFAOYSA-N
XLogP3.70
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.70
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'}

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 109436771
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109440867
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109440100
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 109441236
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700
1-(3-ethylsulfinylcyclohexyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 109438806

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide (CID 109439418) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2cnc(CC(C)C)s2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide?
The InChIKey is CYBNTNCAHRLLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4OS2.HI/c1-5-25(23)16-8-6-7-14(10-16)22-18(19-4)21-12-15-11-20-17(24-15)9-13(2)3;/h11,13-14,16H,5-10,12H2,1-4H3,(H2,19,21,22);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide has a molecular weight of 512.53 g/mol, XLogP of 3.70, 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-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109439418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).