1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide

C17H27IN6O2S — CID 109440566

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2nc(-c3ccco3)n[nH]2)C1.I
InChIInChI=1S/C17H26N6O2S.HI/c1-3-26(24)13-7-4-6-12(10-13)20-17(18-2)19-11-15-21-16(23-22-15)14-8-5-9-25-14;/h5,8-9,12-13H,3-4,6-7,10-11H2,1-2H3,(H2,18,19,20)(H,21,22,23);1H
InChIKeyPMUUCVYTEQNUPD-UHFFFAOYSA-N
MW506.41 g/mol
LogP2.43
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109440566) has the molecular formula C17H27IN6O2S and a molecular weight of 506.41 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109440566
Molecular FormulaC17H27IN6O2S
Molecular Weight506.41 g/mol
Exact Mass506.10
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2nc(-c3ccco3)n[nH]2)C1.I
InChIInChI=1S/C17H26N6O2S.HI/c1-3-26(24)13-7-4-6-12(10-13)20-17(18-2)19-11-15-21-16(23-22-15)14-8-5-9-25-14;/h5,8-9,12-13H,3-4,6-7,10-11H2,1-2H3,(H2,18,19,20)(H,21,22,23);1H
InChIKeyPMUUCVYTEQNUPD-UHFFFAOYSA-N
XLogP2.43
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111837086
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109440100
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109438271
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 109436771
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439680
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440168
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 109463848
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 109436929

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide (CID 109440566) is 1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2nc(-c3ccco3)n[nH]2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is PMUUCVYTEQNUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2S.HI/c1-3-26(24)13-7-4-6-12(10-13)20-17(18-2)19-11-15-21-16(23-22-15)14-8-5-9-25-14;/h5,8-9,12-13H,3-4,6-7,10-11H2,1-2H3,(H2,18,19,20)(H,21,22,23);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109440566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).