N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide

C15H29IN4O2S — CID 119161417

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)N1CCN(C(=O)C(C)C)CC1.I
InChIInChI=1S/C15H28N4O2S.HI/c1-12(2)13(20)18-5-7-19(8-6-18)14(16-3)17-10-15(21)4-9-22-11-15;/h12,21H,4-11H2,1-3H3,(H,16,17);1H
InChIKeyXCWRMGGPDLCFMZ-UHFFFAOYSA-N
MW456.39 g/mol
LogP0.85
Rot. Bonds3

About N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide

N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119161417) has the molecular formula C15H29IN4O2S and a molecular weight of 456.39 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID119161417
Molecular FormulaC15H29IN4O2S
Molecular Weight456.39 g/mol
Exact Mass456.11
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)N1CCN(C(=O)C(C)C)CC1.I
InChIInChI=1S/C15H28N4O2S.HI/c1-12(2)13(20)18-5-7-19(8-6-18)14(16-3)17-10-15(21)4-9-22-11-15;/h12,21H,4-11H2,1-3H3,(H,16,17);1H
InChIKeyXCWRMGGPDLCFMZ-UHFFFAOYSA-N
XLogP0.85
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 50.85
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide (CID 119161417) is N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(O)CCSC1)N1CCN(C(=O)C(C)C)CC1.I.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XCWRMGGPDLCFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S.HI/c1-12(2)13(20)18-5-7-19(8-6-18)14(16-3)17-10-15(21)4-9-22-11-15;/h12,21H,4-11H2,1-3H3,(H,16,17);1H.
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide?
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 456.39 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119161417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).