1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide

C18H30IN3O3S — CID 111690443

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(C)(C)C)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H29N3O3S.HI/c1-18(2,3)24-16-8-6-5-7-15(16)12-21-17(19-4)20-11-14-9-10-25(22,23)13-14;/h5-8,14H,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyODLIERUPQFJMLD-UHFFFAOYSA-N
MW495.43 g/mol
LogP2.58
Rot. Bonds5

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111690443) has the molecular formula C18H30IN3O3S and a molecular weight of 495.43 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
PubChem CID111690443
Molecular FormulaC18H30IN3O3S
Molecular Weight495.43 g/mol
Exact Mass495.11
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(C)(C)C)NCC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H29N3O3S.HI/c1-18(2,3)24-16-8-6-5-7-15(16)12-21-17(19-4)20-11-14-9-10-25(22,23)13-14;/h5-8,14H,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyODLIERUPQFJMLD-UHFFFAOYSA-N
XLogP2.58
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374922
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362252
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111827700
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268366
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847808
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111690331
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603131
1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 166199992
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282586
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111869990
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111881548

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide (CID 111690443) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1OC(C)(C)C)NCC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ODLIERUPQFJMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S.HI/c1-18(2,3)24-16-8-6-5-7-15(16)12-21-17(19-4)20-11-14-9-10-25(22,23)13-14;/h5-8,14H,9-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 495.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).