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

C16H33IN4O2S — CID 111140958

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)N1CCCC(C)C1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H32N4O2S.HI/c1-13-6-5-8-20(10-13)16(2,3)12-18-15(17-4)19-14-7-9-23(21,22)11-14;/h13-14H,5-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyVOFJESFIBUPOLV-UHFFFAOYSA-N
MW472.44 g/mol
LogP1.47
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111140958) has the molecular formula C16H33IN4O2S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111140958
Molecular FormulaC16H33IN4O2S
Molecular Weight472.44 g/mol
Exact Mass472.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)N1CCCC(C)C1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H32N4O2S.HI/c1-13-6-5-8-20(10-13)16(2,3)12-18-15(17-4)19-14-7-9-23(21,22)11-14;/h13-14H,5-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyVOFJESFIBUPOLV-UHFFFAOYSA-N
XLogP1.47
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 51.47
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

2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318087
1,2-dimethyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 86777122
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111607295
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321360
tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111772387
N,N-dimethyl-1-[[[N'-methyl-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111571258
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111141941
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111142009
N,N-dimethyl-1-[[[N'-methyl-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571259
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111140958) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCC(C)(C)N1CCCC(C)C1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is VOFJESFIBUPOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2S.HI/c1-13-6-5-8-20(10-13)16(2,3)12-18-15(17-4)19-14-7-9-23(21,22)11-14;/h13-14H,5-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 1.47, 4 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)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111140958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).