1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide

C19H31IN4O3S — CID 111761034

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(OC2CCC(C)CC2)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-14-3-5-17(6-4-14)26-18-11-15(7-9-21-18)12-22-19(20-2)23-16-8-10-27(24,25)13-16;/h7,9,11,14,16-17H,3-6,8,10,12-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyHJCMVFRCEWIEPS-UHFFFAOYSA-N
MW522.45 g/mol
LogP2.51
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111761034) has the molecular formula C19H31IN4O3S and a molecular weight of 522.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111761034
Molecular FormulaC19H31IN4O3S
Molecular Weight522.45 g/mol
Exact Mass522.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(OC2CCC(C)CC2)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-14-3-5-17(6-4-14)26-18-11-15(7-9-21-18)12-22-19(20-2)23-16-8-10-27(24,25)13-16;/h7,9,11,14,16-17H,3-6,8,10,12-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyHJCMVFRCEWIEPS-UHFFFAOYSA-N
XLogP2.51
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 52.51
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'}

Analyze 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111141971
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111142228
1-(1,1-dioxothiolan-3-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111142999
1-[(2-cyclobutyloxy-4-pyridinyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 86781351
1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111140989
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
1-cyclopropyl-3-ethyl-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111759488
2-methyl-1-[[2-(oxan-4-yloxy)-4-pyridinyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
CID 119146113
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141742
4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122002138
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111143547

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111761034) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnc(OC2CCC(C)CC2)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is HJCMVFRCEWIEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.HI/c1-14-3-5-17(6-4-14)26-18-11-15(7-9-21-18)12-22-19(20-2)23-16-8-10-27(24,25)13-16;/h7,9,11,14,16-17H,3-6,8,10,12-13H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111761034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).