N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

C20H30IN3O2S — CID 119139932

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESCC(C)N/C(=N\CC1CCS(=O)(=O)C1)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C20H29N3O2S.HI/c1-16(2)22-20(21-14-17-10-13-26(24,25)15-17)23-11-8-19(9-12-23)18-6-4-3-5-7-18;/h3-8,16-17H,9-15H2,1-2H3,(H,21,22);1H
InChIKeyGHCOVGDSOIBTJS-UHFFFAOYSA-N
MW503.45 g/mol
LogP3.18
Rot. Bonds4

About N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (PubChem CID 119139932) has the molecular formula C20H30IN3O2S and a molecular weight of 503.45 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
PubChem CID119139932
Molecular FormulaC20H30IN3O2S
Molecular Weight503.45 g/mol
Exact Mass503.11
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESCC(C)N/C(=N\CC1CCS(=O)(=O)C1)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C20H29N3O2S.HI/c1-16(2)22-20(21-14-17-10-13-26(24,25)15-17)23-11-8-19(9-12-23)18-6-4-3-5-7-18;/h3-8,16-17H,9-15H2,1-2H3,(H,21,22);1H
InChIKeyGHCOVGDSOIBTJS-UHFFFAOYSA-N
XLogP3.18
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 1-[N'-[(1,1-dioxothiolan-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]piperidine-4-carboxylate
CID 119139929
N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139281
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139285
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263120
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119139952
N-ethyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 111263362
N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 109468009
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119157901
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139279
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
N-[3-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]cyclohexanecarboxamide
CID 18136356
N-butan-2-yl-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111264064

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (CID 119139932) is N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is CC(C)N/C(=N\CC1CCS(=O)(=O)C1)N1CC=C(c2ccccc2)CC1.I.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The InChIKey is GHCOVGDSOIBTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S.HI/c1-16(2)22-20(21-14-17-10-13-26(24,25)15-17)23-11-8-19(9-12-23)18-6-4-3-5-7-18;/h3-8,16-17H,9-15H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119139932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).