2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

C18H31IN4O3S2 — CID 111256900

IUPAC2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCC(C)CC1.I
InChIInChI=1S/C18H30N4O3S2.HI/c1-14-3-5-15(6-4-14)21-18(19-2)20-13-16-7-8-17(26-16)27(23,24)22-9-11-25-12-10-22;/h7-8,14-15H,3-6,9-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyLJKIROVIEXVIPU-UHFFFAOYSA-N
MW542.51 g/mol
LogP2.63
Rot. Bonds5

About 2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111256900) has the molecular formula C18H31IN4O3S2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111256900
Molecular FormulaC18H31IN4O3S2
Molecular Weight542.51 g/mol
Exact Mass542.09
IUPAC Name2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCC(C)CC1.I
InChIInChI=1S/C18H30N4O3S2.HI/c1-14-3-5-15(6-4-14)21-18(19-2)20-13-16-7-8-17(26-16)27(23,24)22-9-11-25-12-10-22;/h7-8,14-15H,3-6,9-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyLJKIROVIEXVIPU-UHFFFAOYSA-N
XLogP2.63
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 52.63
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

2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228132
1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 119114490
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine
CID 111212883
2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111579597
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 39792074
1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111867815
1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110991352
4-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 110919761
N',3-dimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 111145532
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111522545
1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
1-cyclohexyl-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 110958255

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111256900) is 2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCC(C)CC1.I.
What is the InChIKey of 2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is LJKIROVIEXVIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S2.HI/c1-14-3-5-15(6-4-14)21-18(19-2)20-13-16-7-8-17(26-16)27(23,24)22-9-11-25-12-10-22;/h7-8,14-15H,3-6,9-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111256900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).