2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C16H27IN4O2S — CID 111255804

IUPAC2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)cc1)NC1CCC(C)CC1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-12-3-7-14(8-4-12)20-16(18-2)19-11-13-5-9-15(10-6-13)23(17,21)22;/h5-6,9-10,12,14H,3-4,7-8,11H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H
InChIKeyFMEZVARATKJBCO-UHFFFAOYSA-N
MW466.39 g/mol
LogP2.20
Rot. Bonds4

About 2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111255804) has the molecular formula C16H27IN4O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111255804
Molecular FormulaC16H27IN4O2S
Molecular Weight466.39 g/mol
Exact Mass466.09
IUPAC Name2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)cc1)NC1CCC(C)CC1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-12-3-7-14(8-4-12)20-16(18-2)19-11-13-5-9-15(10-6-13)23(17,21)22;/h5-6,9-10,12,14H,3-4,7-8,11H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H
InChIKeyFMEZVARATKJBCO-UHFFFAOYSA-N
XLogP2.20
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255428
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256292
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111909459
1-cyclopropyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110934369
1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136920579
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256860
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111529894
1-cyclopentyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 110989791
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458
2-(4-methylcyclohexylidene)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 75364867
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111344324
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255544

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111255804) is 2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(S(N)(=O)=O)cc1)NC1CCC(C)CC1.I.
What is the InChIKey of 2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FMEZVARATKJBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.HI/c1-12-3-7-14(8-4-12)20-16(18-2)19-11-13-5-9-15(10-6-13)23(17,21)22;/h5-6,9-10,12,14H,3-4,7-8,11H2,1-2H3,(H2,17,21,22)(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylcyclohexyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111255804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).