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

C15H31IN4O2S — CID 111141754

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)N1CCCCC1C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-12-6-4-5-8-19(12)13(2)10-17-15(16-3)18-14-7-9-22(20,21)11-14;/h12-14H,4-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyJSCWOKANWSFQEI-UHFFFAOYSA-N
MW458.41 g/mol
LogP1.22
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111141754) has the molecular formula C15H31IN4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111141754
Molecular FormulaC15H31IN4O2S
Molecular Weight458.41 g/mol
Exact Mass458.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)N1CCCCC1C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-12-6-4-5-8-19(12)13(2)10-17-15(16-3)18-14-7-9-22(20,21)11-14;/h12-14H,4-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyJSCWOKANWSFQEI-UHFFFAOYSA-N
XLogP1.22
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 51.22
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)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide
CID 111142164
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111142009
1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141756
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
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine
CID 110980231
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110973760
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111140571
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141084
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111142356
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111141941

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111141754) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCC(C)N1CCCCC1C)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is JSCWOKANWSFQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S.HI/c1-12-6-4-5-8-19(12)13(2)10-17-15(16-3)18-14-7-9-22(20,21)11-14;/h12-14H,4-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 1.22, 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-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111141754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).