1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C20H31IN6OS — CID 109441468

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C20H30N6OS.HI/c1-3-22-20(25-17-6-5-7-18(13-17)28(27)4-2)24-14-16-8-9-23-19(12-16)26-11-10-21-15-26;/h8-12,15,17-18H,3-7,13-14H2,1-2H3,(H2,22,24,25);1H
InChIKeyGKWPIKILRDUFJV-UHFFFAOYSA-N
MW530.48 g/mol
LogP3.02
Rot. Bonds7

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109441468) has the molecular formula C20H31IN6OS and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID109441468
Molecular FormulaC20H31IN6OS
Molecular Weight530.48 g/mol
Exact Mass530.13
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C20H30N6OS.HI/c1-3-22-20(25-17-6-5-7-18(13-17)28(27)4-2)24-14-16-8-9-23-19(12-16)26-11-10-21-15-26;/h8-12,15,17-18H,3-7,13-14H2,1-2H3,(H2,22,24,25);1H
InChIKeyGKWPIKILRDUFJV-UHFFFAOYSA-N
XLogP3.02
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109439950
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109439803
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109438570
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 109439750
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440384
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439786
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438720
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
CID 109438493
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 109439362
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438107

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 109441468) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is GKWPIKILRDUFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS.HI/c1-3-22-20(25-17-6-5-7-18(13-17)28(27)4-2)24-14-16-8-9-23-19(12-16)26-11-10-21-15-26;/h8-12,15,17-18H,3-7,13-14H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109441468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).