N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide

C18H27N3O2S — CID 109468009

IUPACN'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide
SMILESO=S1(=O)CCC(C/N=C(\Nc2ccccc2)N2CCCCC2)CC1
InChIInChI=1S/C18H27N3O2S/c22-24(23)13-9-16(10-14-24)15-19-18(21-11-5-2-6-12-21)20-17-7-3-1-4-8-17/h1,3-4,7-8,16H,2,5-6,9-15H2,(H,19,20)
InChIKeyDVSYLIDDOMPZAI-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.77
Rot. Bonds3

About N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide

N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide (PubChem CID 109468009) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide
PubChem CID109468009
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide
SMILESO=S1(=O)CCC(C/N=C(\Nc2ccccc2)N2CCCCC2)CC1
InChIInChI=1S/C18H27N3O2S/c22-24(23)13-9-16(10-14-24)15-19-18(21-11-5-2-6-12-21)20-17-7-3-1-4-8-17/h1,3-4,7-8,16H,2,5-6,9-15H2,(H,19,20)
InChIKeyDVSYLIDDOMPZAI-UHFFFAOYSA-N
XLogP2.77
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.77
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'}

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Related Compounds

N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 111065646
N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111065449
N'-benzyl-N-phenylpyrrolidine-1-carboximidamide
CID 12889972
N'-cyclopropyl-N-phenylpiperidine-1-carboximidamide
CID 111024258
N'-[3-(cyclopropylmethoxy)propyl]-N-phenylpiperidine-1-carboximidamide
CID 111035250
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 119147661
N'-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111806060
2-[[anilino(piperidin-1-yl)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032085
N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111062413
N'-(2-ethyl-2-hydroxybutyl)-N-phenylpiperidine-1-carboximidamide
CID 111089079
N'-[3-(2-hydroxyethoxy)propyl]-N-phenylpiperidine-1-carboximidamide
CID 110018572
N'-[2-(benzenesulfonyl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 119119073

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide?
The IUPAC name of N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide (CID 109468009) is N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide is O=S1(=O)CCC(C/N=C(\Nc2ccccc2)N2CCCCC2)CC1.
What is the InChIKey of N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide?
The InChIKey is DVSYLIDDOMPZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-24(23)13-9-16(10-14-24)15-19-18(21-11-5-2-6-12-21)20-17-7-3-1-4-8-17/h1,3-4,7-8,16H,2,5-6,9-15H2,(H,19,20).
What are the key properties of N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide?
N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide has a molecular weight of 349.50 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide is sourced from PubChem (CID 109468009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).