1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide

C20H38IN3O2S — CID 119146127

IUPAC1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
SMILESCC1CCCCC1N/C(=N/CC1CCS(=O)(=O)C1)NCC1CCCCC1.I
InChIInChI=1S/C20H37N3O2S.HI/c1-16-7-5-6-10-19(16)23-20(21-13-17-8-3-2-4-9-17)22-14-18-11-12-26(24,25)15-18;/h16-19H,2-15H2,1H3,(H2,21,22,23);1H
InChIKeyFFSYETUABBMNLI-UHFFFAOYSA-N
MW511.51 g/mol
LogP3.73
Rot. Bonds5

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

1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 119146127) has the molecular formula C20H38IN3O2S and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
PubChem CID119146127
Molecular FormulaC20H38IN3O2S
Molecular Weight511.51 g/mol
Exact Mass511.17
IUPAC Name1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
SMILESCC1CCCCC1N/C(=N/CC1CCS(=O)(=O)C1)NCC1CCCCC1.I
InChIInChI=1S/C20H37N3O2S.HI/c1-16-7-5-6-10-19(16)23-20(21-13-17-8-3-2-4-9-17)22-14-18-11-12-26(24,25)15-18;/h16-19H,2-15H2,1H3,(H2,21,22,23);1H
InChIKeyFFSYETUABBMNLI-UHFFFAOYSA-N
XLogP3.73
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.73
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-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119118287
1-(2-bicyclo[2.2.1]heptanyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119146101
1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
CID 119115695
1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608625
1-(cyclopentylmethyl)-3-(2-methylcyclohexyl)urea
CID 108902589
1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946966
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 119146251
1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 104884208
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-[3-(azepan-1-yl)propyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111325169
1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111240150

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide (CID 119146127) is 1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide is CC1CCCCC1N/C(=N/CC1CCS(=O)(=O)C1)NCC1CCCCC1.I.
What is the InChIKey of 1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is FFSYETUABBMNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2S.HI/c1-16-7-5-6-10-19(16)23-20(21-13-17-8-3-2-4-9-17)22-14-18-11-12-26(24,25)15-18;/h16-19H,2-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide?
1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 511.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 119146127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).