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

C18H29IN4O4S2 — CID 111142887

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H28N4O4S2.HI/c1-19-18(21-16-8-11-27(23,24)14-16)20-13-15-6-5-7-17(12-15)28(25,26)22-9-3-2-4-10-22;/h5-7,12,16H,2-4,8-11,13-14H2,1H3,(H2,19,20,21);1H
InChIKeyBJTUCSBLKNBHRI-UHFFFAOYSA-N
MW556.49 g/mol
LogP1.33
Rot. Bonds5

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

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111142887) has the molecular formula C18H29IN4O4S2 and a molecular weight of 556.49 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111142887
Molecular FormulaC18H29IN4O4S2
Molecular Weight556.49 g/mol
Exact Mass556.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H28N4O4S2.HI/c1-19-18(21-16-8-11-27(23,24)14-16)20-13-15-6-5-7-17(12-15)28(25,26)22-9-3-2-4-10-22;/h5-7,12,16H,2-4,8-11,13-14H2,1H3,(H2,19,20,21);1H
InChIKeyBJTUCSBLKNBHRI-UHFFFAOYSA-N
XLogP1.33
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 51.33
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'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111141027
1-cyclopentyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110991501
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317440
1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151667
N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111142616
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111141784
N-[(3S)-1,1-dioxothiolan-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 7126759
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111845370
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111140462
1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111891807
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111141892
1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111896985

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111142887) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BJTUCSBLKNBHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S2.HI/c1-19-18(21-16-8-11-27(23,24)14-16)20-13-15-6-5-7-17(12-15)28(25,26)22-9-3-2-4-10-22;/h5-7,12,16H,2-4,8-11,13-14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 1.33, 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-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111142887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).