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

C18H28IN3O2S — CID 111855047

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C18H27N3O2S.HI/c1-19-17(20-12-15-8-11-24(22,23)13-15)21-14-18(9-5-10-18)16-6-3-2-4-7-16;/h2-4,6-7,15H,5,8-14H2,1H3,(H2,19,20,21);1H
InChIKeyVUXOGAIWMSUSFL-UHFFFAOYSA-N
MW477.41 g/mol
LogP2.33
Rot. Bonds5

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

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111855047) has the molecular formula C18H28IN3O2S and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111855047
Molecular FormulaC18H28IN3O2S
Molecular Weight477.41 g/mol
Exact Mass477.09
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C18H27N3O2S.HI/c1-19-17(20-12-15-8-11-24(22,23)13-15)21-14-18(9-5-10-18)16-6-3-2-4-7-16;/h2-4,6-7,15H,5,8-14H2,1H3,(H2,19,20,21);1H
InChIKeyVUXOGAIWMSUSFL-UHFFFAOYSA-N
XLogP2.33
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.33
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-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111639998
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852916
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852598
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856173
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111140469
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide
CID 111856346
N-[2-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111855335
1-(cyclopropylmethyl)-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine
CID 111868214
N-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111852426
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
CID 111233857
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111857255

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (CID 111855047) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCS(=O)(=O)C1)NCC1(c2ccccc2)CCC1.I.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is VUXOGAIWMSUSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.HI/c1-19-17(20-12-15-8-11-24(22,23)13-15)21-14-18(9-5-10-18)16-6-3-2-4-7-16;/h2-4,6-7,15H,5,8-14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 2.33, 5 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)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111855047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).