1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C19H31IN4O4S2 — CID 111140462

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O4S2.HI/c1-2-20-19(22-17-10-13-28(24,25)15-17)21-14-16-6-8-18(9-7-16)29(26,27)23-11-4-3-5-12-23;/h6-9,17H,2-5,10-15H2,1H3,(H2,20,21,22);1H
InChIKeyZUENAEFTEDXVPB-UHFFFAOYSA-N
MW570.52 g/mol
LogP1.72
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111140462) has the molecular formula C19H31IN4O4S2 and a molecular weight of 570.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111140462
Molecular FormulaC19H31IN4O4S2
Molecular Weight570.52 g/mol
Exact Mass570.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H30N4O4S2.HI/c1-2-20-19(22-17-10-13-28(24,25)15-17)21-14-16-6-8-18(9-7-16)29(26,27)23-11-4-3-5-12-23;/h6-9,17H,2-5,10-15H2,1H3,(H2,20,21,22);1H
InChIKeyZUENAEFTEDXVPB-UHFFFAOYSA-N
XLogP1.72
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.52
LogP ≤ 51.72
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

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111141027
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111142821
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111141721
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111142851
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111140292
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111142990
1-cyclohexyl-3-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110958336
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111142743

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111140462) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZUENAEFTEDXVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S2.HI/c1-2-20-19(22-17-10-13-28(24,25)15-17)21-14-16-6-8-18(9-7-16)29(26,27)23-11-4-3-5-12-23;/h6-9,17H,2-5,10-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 570.52 g/mol, XLogP of 1.72, 6 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)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111140462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).