1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide

C20H32IN3O2S — CID 111143299

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2C)CCCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C20H31N3O2S.HI/c1-16-8-4-5-9-18(16)20(11-6-3-7-12-20)15-22-19(21-2)23-17-10-13-26(24,25)14-17;/h4-5,8-9,17H,3,6-7,10-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyMSJASBMZELXPSH-UHFFFAOYSA-N
MW505.47 g/mol
LogP3.17
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 111143299) has the molecular formula C20H32IN3O2S and a molecular weight of 505.47 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID111143299
Molecular FormulaC20H32IN3O2S
Molecular Weight505.47 g/mol
Exact Mass505.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2C)CCCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C20H31N3O2S.HI/c1-16-8-4-5-9-18(16)20(11-6-3-7-12-20)15-22-19(21-2)23-17-10-13-26(24,25)14-17;/h4-5,8-9,17H,3,6-7,10-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyMSJASBMZELXPSH-UHFFFAOYSA-N
XLogP3.17
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
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-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111141182
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111140469
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111756895
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111142356
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141536
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide
CID 111856346
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855047
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142392
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
CID 111835048
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528985

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 111143299) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide is C/N=C(/NCC1(c2ccccc2C)CCCCC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is MSJASBMZELXPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S.HI/c1-16-8-4-5-9-18(16)20(11-6-3-7-12-20)15-22-19(21-2)23-17-10-13-26(24,25)14-17;/h4-5,8-9,17H,3,6-7,10-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 505.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111143299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).