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

C16H31IN4O3S — CID 119132417

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(C(=O)C(C)C)CC1.I
InChIInChI=1S/C16H30N4O3S.HI/c1-4-17-16(18-11-14-5-10-24(22,23)12-14)20-8-6-19(7-9-20)15(21)13(2)3;/h13-14H,4-12H2,1-3H3,(H,17,18);1H
InChIKeyPTMSGOQQACWJFL-UHFFFAOYSA-N
MW486.42 g/mol
LogP0.80
Rot. Bonds4

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

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119132417) has the molecular formula C16H31IN4O3S and a molecular weight of 486.42 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID119132417
Molecular FormulaC16H31IN4O3S
Molecular Weight486.42 g/mol
Exact Mass486.12
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(C(=O)C(C)C)CC1.I
InChIInChI=1S/C16H30N4O3S.HI/c1-4-17-16(18-11-14-5-10-24(22,23)12-14)20-8-6-19(7-9-20)15(21)13(2)3;/h13-14H,4-12H2,1-3H3,(H,17,18);1H
InChIKeyPTMSGOQQACWJFL-UHFFFAOYSA-N
XLogP0.80
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 50.80
H-Bond Donors ≤ 51
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

N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide
CID 119132430
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111177360
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220795
N-ethyl-4-(2-methylpropanoyl)-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
CID 119158019
methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate
CID 119139929
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248208
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731973
N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130205
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111204110
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130079

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide (CID 119132417) is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(C(=O)C(C)C)CC1.I.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PTMSGOQQACWJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3S.HI/c1-4-17-16(18-11-14-5-10-24(22,23)12-14)20-8-6-19(7-9-20)15(21)13(2)3;/h13-14H,4-12H2,1-3H3,(H,17,18);1H.
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 486.42 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119132417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).